3-苯氧基苯酚

  • 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
  • 表征图谱

3-苯氧基苯酚 基本信息

中文名称:
3-苯氧基苯酚 
中文别名:
3-苯氧基苯酚;
三苯氧基苯酚 
英文名称:
Phenol, 3-phenoxy-
英文别名:
3-phenoxyphenol;
phenyl Resorcinol;
Phenol,3-phenoxy;
m-Phenoxyphenol;
Phenol,m-phenoxy;
3-Phenoxy-phenol;
EINECS 211-930-3;
meta-phenoxyphenol;
3-PHENOXYPHENOL;
3-Hydroxydiphenyl ether;
3-hydroxyphenyl phenylether 
CAS No.:
713-68-8
分 子 式:
C12H10O2
分 子 量:
186.21
精确分子量:
186.06800
PSA:
29.46000
MDL:
MFCD00003543
EINECS:
211-930-3
InChI:
InChI=1/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
危险品标志:
Xn
风险术语:
R22R36/37/38
安全术语:
S26S36
分子结构式:
SDS:
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3-苯氧基苯酚 制备方法及用途

合成制备方法

 

3-苯氧基苯酚 物化性质

密度:
1.159 g/mL at 25 °C(lit.)
熔点:
41-42 °C(lit.)
沸点:
185 °C12 mm Hg(lit.)
闪点:
>230 °F
折射率:
n20/D 1.601(lit.)
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂。

稳定性相关:

远离氧化物。

其它信息:

1.       性状:黄色粘性液体。

2.       密度(g/mL,25/4):1.159

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):41-42

5.       沸点(ºC,常压):

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:1.601

8.       闪点(ºC):>110

9.       比旋光度(º):未确定

10.    自燃点或引燃温度(ºC):未确定

11.    蒸气压(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):未确定

13.    燃烧热(KJ/mol):未确定

14.    临界温度(ºC):未确定

15.    临界压力(KPa):未确定

16.    油水(辛醇/水)分配系数的对数值:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:未确定

3-苯氧基苯酚 安全信息

海关代码:
29094990
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
22-36/37/38-34
安全说明:
S26-S36
RTECS号:
SM7700000
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xn,Xi,C

3-苯氧基苯酚 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SM7700000
CHEMICAL NAME :
Phenol, m-phenoxy-
CAS REGISTRY NUMBER :
713-68-8
BEILSTEIN REFERENCE NO. :
1869624
LAST UPDATED :
199710
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C12-H10-O2
MOLECULAR WEIGHT :
186.22
WISWESSER LINE NOTATION :
QR COR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1211 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 36(1-3),293,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2750 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 36(1-3),293,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - tremor Vascular - regional or general arteriolar or venous dilation
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: 0TS0570999
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
493 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 36(1-3),293,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: 0TS0570999
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
2307 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 45(10),16,1980
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
1057 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 45(10),16,1980 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
12500 ug/m3/6H/19W-I
TOXIC EFFECTS :
Blood - other changes Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - catalases Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other oxidoreductases
REFERENCE :
GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 36(2),106,1971
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
12500 ug/m3/6H/19W-I
TOXIC EFFECTS :
Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - catalases Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other oxidoreductases
REFERENCE :
GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 36(2),106,1971
毒理学数据:

1、急性毒性:大鼠(口服)LD50 1,211 mg/kg

3-苯氧基苯酚 MSDS

Name: 3-Phenoxyphenol Material Safety Data Sheet
Synonym: M-Phenoxypheno
CAS: 713-68-8
Section 1 - Chemical Product   MSDS Name:3-Phenoxyphenol Material Safety Data Sheet
Synonym:M-Phenoxypheno

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
713-68-8 Phenol, 3-Phenoxy- ca 100 211-930-3
Hazard Symbols: XN
Risk Phrases: 22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
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# 713-68-8: Russia: 1 mg/m3 TWA 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: Viscous liquid
Color: viscous light yellow
Odor: phenol-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 175 deg C @ 7.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 41-42C
Solubility in water:
Specific Gravity/Density: 1.159
Molecular Formula: C12H10O2
Molecular Weight: 186.21

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 713-68-8: SM7700000 LD50/LC50:
CAS# 713-68-8: Oral, mouse: LD50 = 493 mg/kg; Oral, mouse: LD50 = 493 mg/kg; Oral, rat: LD50 = 1211 mg/kg; Oral, rat: LD50 = 1211 mg/kg; Skin, rat: LD50 = 2750 mg/kg; Skin, rat: LD50 = 2750 mg/kg/25M.
Carcinogenicity:
Phenol, 3-Phenoxy- - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 713-68-8: No information available.
Canada
CAS# 713-68-8 is listed on Canada's NDSL List.
CAS# 713-68-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 713-68-8 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

3-苯氧基苯酚 分子结构与计算化学数据

分子结构数据

 

1、   摩尔折射率:54.57

2、   摩尔体积m3/mol158.4

3、   等张比容90.2K413.4

4、   表面张力dyne/cm46.3

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:21.63

 

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:1

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:3

6.拓扑分子极性表面积29.5

7.重原子数量:14

8.表面电荷:0

9.复杂度:164

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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