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三氟化锑

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品
  • 下游产品

三氟化锑 基本信息

中文名称：
三氟化锑 
中文别名：
氟化锑(III);
三氟化锑,氟化亚锑;
三氟化锑 
英文名称：
Stibine, trifluoro-
英文别名：
Antimony trifluoride;
antimony fluoride;
trifluorostibine;
antimony(III) trifluoride;
antimony(V) fluoride;
antimony(III) fluoride;
tribromostibine;
Antimony fluoride 
CAS No.：
7783-56-4
分 子 式：

F3Sb

分 子 量：
178.75
精确分子量：
177.89900
PSA：
0.00000
MDL：
MFCD00011218
EINECS：
232-009-2
InChI：
InChI=1/3FH.Sb.3H/h3*1H;;;;/q;;;+3;;;/p-3/r3FH.H3Sb/h3*1H;1H3/q;;;+3/p-3
危险品标志：

T:Toxic
N:Dangerous for the environment
 

风险术语：

R23/24/25; R51/53;

安全术语：

S26; S45; S61;

分子结构式：
SDS：
查看

三氟化锑 制备方法及用途

合成制备方法

取200g 25％氢氟酸放入聚乙烯烧杯中，一边加热至50℃，一边向其中加入三氧化二锑100g。在搅拌下使其溶解，过滤除去不溶物。将滤液装入聚乙烯瓶中，加热至70℃左右，同时用聚乙烯管导入干燥的空气，浓缩，然后使其凝固。将结晶块粉碎，在充分干燥的空气中脱水，即可制得三氟化锑约120g。将制得的三氟化锑80g装入厚壁的试管中(直径25mm，长200mm)，在260℃、2mmHg下减压升华4h，可制得纯度为99％的三氟化锑约72g。可在干燥的甲醇中进行重结晶精制，或者用铜制容器进行蒸馏精制。或者溶于氟化氢水溶液中，在装有氢氧化钠的干燥器中慢慢使溶液浓缩进行精制。

用途

1.氟化反应催化剂。氯氟化合物的制备。棉织物的媒染剂。

2.用作分析试剂、织物媒染剂。[13]

三氟化锑 物化性质

外观与性状：
白色至灰色结晶粉末
密度：
4.379
熔点：
292ºC
沸点：
376ºC
闪点：
376ºC
水溶解性：
385 g/100 mL (20℃)
存储条件/存储方法：
库房通风低温干燥,与酸类、食品添加剂分开存放
稳定性相关：

1.稳定性[8]  稳定

2.禁配物[9]  氧化剂、水、酸类

3.避免接触的条件[10]  潮湿空气

4.聚合危害[11]  不聚合

其它信息：

1.性状：白色至灰色结晶，易潮解。[1]

2.熔点（℃）：292[2]

3.沸点（℃）：376[3]

4.相对密度（水=1）：4.38（20℃）[4]

5.溶解性：溶于水，溶于甲醇、乙醇和极性有机溶剂，不溶于苯、氯苯和石油醚。[5]

三氟化锑 安全信息

包装等级：
III
风险类别：
8
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R23/24/25;R51/53
安全说明：
S26-S45-S61-S7
RTECS号：
CC5150000
安全标志：
S7:保持容器紧密封闭。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
S61:避免排放到环境中。参考专门的说明/安全数据表。
危险标志：
T:Toxic;N:Dangerousfortheenvironment;

三氟化锑 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CC5150000
CAS REGISTRY NUMBER :
7783-56-4
LAST UPDATED :
199712
DATA ITEMS CITED :
53
MOLECULAR FORMULA :
F3-Sb
MOLECULAR WEIGHT :
178.75
WISWESSER LINE NOTATION :
SB F3

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
804 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
OSDIAF Osaka Shiritsu Daigaku Igaku Zasshi. Journal of the Osaka City Medical Center. (Osaka, Japan) V.4-23, 1955-74. For publisher information, see OIGZDE. Volume(issue)/page/year: 8,817,1959
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
22900 ug/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea Lungs, Thorax, or Respiration - other changes
REFERENCE :
GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 8(7),25,1964
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Amphibian - frog
DOSE/DURATION :
224 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 124,133,1937 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
375 mg/kg/4W-I
REFERENCE :
GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 8(7),25,1964 *** REVIEWS *** ACGIH TLV-TWA 0.5 mg(Sb)/m3 DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 ACGIH TLV-TWA 2.5 mg(F)/m3 DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 TOXICOLOGY REVIEW AMSSAQ Acta Medica Scandinavica, Supplement. (Almqvist & Wiksell, POB 45150, S-10430 Stockholm, Sweden) No.1-730, 1921-88. Volume(issue)/page/year: 400,5,1963 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD-air:TWA 0.5 mg(Sb)/m3 DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: 3,15,1971 OSHA PEL (Gen Indu):8H TWA 0.5 mg(Sb)/m3 CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Gen Indu):8H TWA 2.5 mg(F)/m3 CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 0.5 mg(Sb)/m3 CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Construc):8H TWA 2.5 mg(F)/m3 CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 0.5 mg(Sb)/m3 CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Shipyard):8H TWA 2.5 mg(F)/m3 CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):8H TWA 0.5 mg(Sb)/m3 CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 OSHA PEL (Fed Cont):8H TWA 2.5 mg(F)/m3 CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-ARAB Republic of Egypt:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-AUSTRALIA:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-AUSTRALIA:TWA 2.5 mg(F)/m3 JAN 1993 OEL-AUSTRIA:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-BELGIUM:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-BELGIUM:TWA 2.5 mg(F)/m3 JAN 1993 OEL-DENMARK:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-DENMARK:TWA 2.5 mg(F)/m3 JAN 1993 OEL-FINLAND:.TWA (0.5 mg(Sb)/m3) JAN 1993 OEL-FINLAND:TWA 2.5 mg(F)/m3 JAN 1993 OEL-FRANCE:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-FRANCE:TWA 2.5 mg(F)/m3 JAN 1993 OEL-GERMANY:TWA 0.5 mg(Sb)/m3 (total dust) JAN 1993 OEL-GERMANY:TWA 2.5 mg(F)/m3 JAN 1993 OEL-HUNGARY:STEL 0.5 mg(Sb)/m3 JAN 1993 OEL-HUNGARY:TWA 1 mg(F)/m3;STEL 2 mg(F)/m3 JAN 1993 OEL-THE NETHERLANDS:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-THE NETHERLANDS:TWA 2.5 mg(F)/m3 JAN 1993 OEL-THE PHILIPPINES:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-THE PHILIPPINES:TWA 2.5 mg(F)/m3 JAN 1993 OEL-POLAND:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-POLAND:TWA 1 mg(F)/m3 JAN 1993 OEL-RUSSIA:STEL 0.3 mg/m3 JAN 1993 OEL-RUSSIA:TWA 0.2 mg(Sb)/m3;STEL 0.5 mg(Sb)/m3 JAN 1993 OEL-SWEDEN:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-SWEDEN:TWA 2 mg(F)/m3 JAN 1993 OEL-SWITZERLAND:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-SWITZERLAND:TWA 1.8 ppm (1.5 mg(F)/m3);STEL 9.0 ppm JAN 1993 OEL-THAILAND:TWA 2.5 mg(F)/m3 JAN 1993 OEL-TURKEY:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-TURKEY:TWA 2.5 mg(F)/m3 JAN 1993 OEL-UNITED KINGDOM:TWA 0.5 mg(Sb)/m3 JAN 1993 OEL-UNITED KINGDOM:TWA 2.5 mg(F)/m3 JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO ANTIMONY-air:10H TWA 0.5 mg(Sb)/m3 REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992
毒理学数据：

1.急性毒性[6]  LD50：23mg/kg（小鼠皮下）；200mg/kg（豚鼠经皮）

2.刺激性  暂无资料

生态数据：

1.生态毒性  暂无资料

2.生物降解性  暂无资料

3.非生物降解性  暂无资料

4.其他有害作用[7]  该物质对环境有危害，应特别注意对水体的污染。

三氟化锑 MSDS

Name: Antimony Trifluoride 98% Material Safety Data Sheet
Synonym: Antimonous Trifluoride; Trifluoroantimony
CAS: 7783-56-4
Section 1 - Chemical Product   MSDS Name:Antimony Trifluoride 98% Material Safety Data Sheet
Synonym:Antimonous Trifluoride; Trifluoroantimony
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
7783-56-4 Antimony Trifluoride 98 232-009-2
Hazard Symbols: T N
Risk Phrases: 23/24/25 51/53
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed. Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.Corrosive.Water-reactive.
Potential Health Effects
Eye:
When substance becomes wet or comes in contact with moisture of the mucous membranes, it will cause irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
Contact with skin causes irritation and possible burns, especially if the skin is wet or moist. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. May cause liver damage. May cause perforation of the digestive tract.
Inorganic fluorides can be harmful. Acute exposure to fluorine compounds can lead to digestive tract burns, and abdominal pain.
Contains fluoride. Fluoride can reduce calcium levels leading to fatal hypocalcemia. May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. Inhalation may be fatal as a result of spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Chronic inhalation and ingestion may cause chronic fluoride poisoning (fluorosis) characterized by weight loss, weakness, anemia, brittle bones, and stiff joints. Chronic inhalation may cause nasal septum ulceration and perforation. Effects may be delayed. Chronic exposure to fluoride compounds may cause systemic toxicity.
Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
If water-reactive products are embedded in the skin, no water should be applied. The embedded products should be covered with a light oil.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Not flammable, but reacts with most metals to form flammable hydrogen gas. Water Reactive. Material will react with water and may release a flammable and/or toxic gas. Use water spray to keep fire-exposed containers cool. Containers may explode when heated or if contaminated with water. When heated to decomposition, antimony trifluoride emits very toxic fumes of hydrogen fluoride and antimony.
Extinguishing Media:
If water is the only media available, use in flooding amounts. Do NOT get water inside containers. For large fires, use water spray, fog or alcohol-resistant foam. Do NOT use straight streams of water.
Most foams will react with the material and release corrosive/toxic gases. Contact professional fire-fighters immediately. Cool containers with flooding quantities of water until well after fire is out. For small fires, use carbon dioxide (except for cyanides), dry chemical, dry sand, and alcohol-resistant foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation. Do not expose spill to water.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Do not allow water to get into the container because of violent reaction. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not allow contact with water. Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
Store in a tightly closed container. Keep away from water. Corrosives area.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use explosion-proof ventilation equipment. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 7783-56-4: United Kingdom, WEL - TWA: (listed as antimony compounds): 0.5 mg TWA (except stibine, as Sb) United Kingdom, WEL - STEL: (listed as antimony compounds): 1.5 m STEL (except stibine, as Sb) United States OSHA: 0.5 mg/m3 TWA (listed under Antimony).2.5 mg TWA (as F) (listed under Fluorides).2.5 mg/m3 TWA (as F) (liste under Fluorides).0.5 mg/m3 TWA (as Sb) (listed under Antimony compounds).
Belgium - TWA: (listed as antimony compounds): 0.5 mg/m3 VLE (as France - VME: (listed as antimony compounds): 0.5 mg/m3 VME (as S Germany: (listed as antimony compounds): 0.5 mg/m3 VME (as Sb) Japan: (listed as antimony compounds): 0.1 mg/m3 OEL (except stib as Sb) Malaysia: (listed as antimony compounds): 0.5 mg/m3 TWA (as Sb) Netherlands: (listed as fluorides): 3.5 mg/m3 STEL (as F) Netherlands: (listed as antimony compounds): 0.5 mg/m3 MAC (as Sb Russia: 0.3 mg/m3 TWA Russia: (listed as antimony): 0.2 mg/m3 STEL Spain: (listed as antimony compounds): 0.5 mg/m3 VLA-ED (except antimony hydride, as Sb) Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white
Odor: Odorless.
pH: Not available.
Vapor Pressure: 26kpa @ .26atm
Viscosity: Not available.
Boiling Point: 376 deg C
Freezing/Melting Point: 292 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Soluble in water.
Specific Gravity/Density: 4.38
Molecular Formula: F3Sb
Molecular Weight: 178.7052
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. Combines vigorously or explosively with water. Reaction with water generates much heat, which will increase the concentration of fumes, hydrogen fluoride and antimony, in the air.
Conditions to Avoid:
Incompatible materials, dust generation, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, perchloric acid, water.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases, hydrogen fluoride gas, antimony/antimony oxides.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 7783-56-4: CC5150000 LD50/LC50:
CAS# 7783-56-4: Oral, mouse: LD50 = 804 mg/kg.
Carcinogenicity:
Antimony Trifluoride - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: Not regulated.
Hazard Class: (6.1)
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class: (6.1)
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class: 8
UN Number:
Packing group: II
USA RQ: CAS# 7783-56-4: 1000 lb final RQ; 454 kg final RQ
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T N
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
R 51/53 Toxic to aquatic organisms, may cause
long-term adverse effects in the aquatic environment.
Safety Phrases:
S 7 Keep container tightly closed.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
S 61 Avoid release to the environment. Refer to
special instructions/safety data sheets.
WGK (Water Danger/Protection)
CAS# 7783-56-4: No information available.
Canada
CAS# 7783-56-4 is listed on Canada's DSL List.
CAS# 7783-56-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7783-56-4 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

三氟化锑 分子结构与计算化学数据

分子结构数据

1、摩尔折射率：无可用的

2、摩尔体积（cm3/mol）：无可用的

3、等张比容（90.2K）：无可用的

4、表面张力（dyne/cm）：无可用的

5、介电常数：无可用的

6、极化率（10-24cm3）：无可用的

7、单一同位素质量：177.899032 Da

8、标称质量：178 Da

9、平均质量：178.7552 Da

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:4

8.表面电荷:0

9.复杂度:8

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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