苄磺酰氟

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

苄磺酰氟 基本信息

中文名称:
苄磺酰氟 
中文别名:
苯甲基磺酰氟;
苯甲磺酰氟;
苄磺酰氟;
苄基磺酰氟 
英文名称:
Benzenemethanesulfonylfluoride
英文别名:
phenylmethanesulfonyl fluoride;
Phenylmethanesulfonyl fluoride (PMSF);
Benzylsulfonyl Fluoride;
Benzylsulfonyl fluoride;
Benzenemethanesulfonyl fluoride;
PMSF;
Benzylsulphonyl fluoride;
Phenylmethylsulfonyl Fluoride;
Phenylmethanesulfonyl fluoride;
phenyl methane sulfonyl fluoride;
phenylmethyl-sulfonyl fluoride 
CAS No.:
329-98-6
分 子 式:
C7H7FO2S
分 子 量:
174.19
精确分子量:
174.01500
PSA:
42.52000
MDL:
MFCD00007424
EINECS:
206-350-2
BRN:
2088311
InChI:
InChI=1/C7H7FO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3
危险品标志:
风险术语:
R25;R34   
安全术语:
S26;S28A;S36/37/39;S45
分子结构式:
SDS:
查看

苄磺酰氟 制备方法及用途

制备方法

可抑制丝氨酸蛋白酶例如胰蛋白酶和胰凝乳蛋白酶,也可抑制半胱氨酸蛋白酶和乙酰胆碱酯酶。

用途简介

用途

可抑制丝氨酸蛋白酶例如胰蛋白酶和胰凝乳蛋白酶,也可抑制半胱氨酸蛋白酶和乙酰胆碱酯酶。

苄磺酰氟 物化性质

外观与性状:
白色至奶油色固体
密度:
0.797 g/mL at 20 °C
熔点:
92-95 °C
沸点:
112 °C16 mm Hg(lit.)
闪点:
222 °F
水溶解性:
hydrolysis
折射率:
1.502
存储条件/存储方法:

室温保存。

其它信息:

一、物性数据

性状:白色至微黄色粉末

密度(g/mL,25/4): 0.797

相对蒸汽密度(g/mL,空气=1)不可用

熔点(ºC):90-94

沸点(ºC,常压):112

沸点(ºC,5.2kPa): 不可用

折射率: 不可用

闪点(ºC): 不可用

比旋光度(º): 不可用

自燃点或引燃温度(ºC): 不可用

蒸气压(kPa,25ºC): 不可用

饱和蒸气压(kPa,60ºC): 不可用

燃烧热(KJ/mol):不可用

临界温度(ºC): 不可用

临界压力(KPa): 不可用

油水(辛醇/水)分配系数的对数值:不可用 

爆炸上限(%,V/V):不可用

爆炸下限(%,V/V): 不可用

溶解性:难溶于水,且在水溶液中非常不稳定,容易分解。可溶于异丙醇、乙醇、甲醇、二甲苯和石油醚。

苄磺酰氟 安全信息

包装等级:
III
风险类别:
8
海关代码:
2904909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R25;R34
安全说明:
S7-S16-S45-S36/37/39-S28A-S26
RTECS号:
XT8050000
危险标志:
T:Toxic;

苄磺酰氟 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XT8040000
CHEMICAL NAME :
alpha-Toluenesulfonyl fluoride
CAS REGISTRY NUMBER :
329-98-6
BEILSTEIN REFERENCE NO. :
2088311
LAST UPDATED :
199701
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C7-H7-F-O2-S
MOLECULAR WEIGHT :
174.20
WISWESSER LINE NOTATION :
WSF1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NATUAS Nature. (Nature Subscription Dept., POB 1018, Manasguan, NJ 08736) V.1- 1869- Volume(issue)/page/year: 173,33,1954
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 39,265,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
215 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
LIFSAK Life Sciences. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1-8, 1962-69; V.14- 1974- Volume(issue)/page/year: 31,1193,1982 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4865 No. of Facilities: 104 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 2391 (estimated) No. of Female Employees: 1942 (estimated)
毒理学数据:

二、毒理学数据:

急性毒性:不可用 。

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

苄磺酰氟 MSDS

Name: alpha-Toluenesulfonyl fluoride 99% Material Safety Data Sheet
Synonym: Phenylmethylsulfonyl fluoride; PMSF; Benzenemethanesulfonyl fluorid
CAS: 329-98-6
Section 1 - Chemical Product   MSDS Name:alpha-Toluenesulfonyl fluoride 99% Material Safety Data Sheet
Synonym:Phenylmethylsulfonyl fluoride; PMSF; Benzenemethanesulfonyl fluorid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
329-98-6 alpha-Toluenesulfonyl fluoride 99.0 206-350-2
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.Corrosive.
Potential Health Effects
Eye:
Causes eye burns. Contact with eyes may cause severe irritation, and possible eye burns.
Skin:
Causes skin burns.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns.
Inhalation:
May cause severe irritation of the respiratory tract with sore throat, coughing, shortness of breath and delayed lung edema. Causes chemical burns to the respiratory tract.
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 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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Wash clothing before reuse. Destroy contaminated shoes.
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 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:
Antidote: None reported.

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.
Extinguishing Media:
Do NOT use water directly on fire. Use foam, dry chemical, or carbon dioxide.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use with adequate ventilation. Discard contaminated shoes.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area. Keep containers tightly closed.

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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 329-98-6: United States OSHA: 2.5 mg/m3 TWA (as F) (listed under Fluorides 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Needles
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 92.00 - 94.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: hydrolysis
Specific Gravity/Density:
Molecular Formula: C7H7FO2S
Molecular Weight: 174.19

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, moisture.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 329-98-6: XT8040000 LD50/LC50:
CAS# 329-98-6: Oral, mouse: LD50 = 200 mg/kg.
Carcinogenicity:
alpha-Toluenesulfonyl fluoride - 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: CORROSIVE SOLID, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: II
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 329-98-6: No information available.
Canada
CAS# 329-98-6 is listed on Canada's DSL List.
CAS# 329-98-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 329-98-6 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

苄磺酰氟 海关数据

中国海关编码:2904909090

概述:
2904909090 其他烃的磺化、硝化、亚硝化衍生物(不论是否卤化). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

苄磺酰氟 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:40.31

2、   摩尔体积(m3/mol):132.2

3、   等张比容(90.2K):336.7

4、   表面张力(dyne/cm):42.0

5、   极化率10-24cm3):15.98

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积42.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:199

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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