3-三氟甲基苄硫醇

3-三氟甲基苄硫醇 基本信息
CAS号 25697-55-6 分子式 C8H7F3S
分子量 192.20100 精确质量  192.02200
PSA  38.80000 LogP  3.13520

基本信息 展开↓

CAS号:
25697-55-6
3D弹球模型:
立即前往扯扯看
分子式:
C8H7F3S
分子量:
192.20100
中文名称:
3-三氟甲基苄硫醇
英文名称:
[3-(trifluoromethyl)phenyl]methanethiol
中文别名:
3-三氟甲基苄硫醇;
3-(三氟甲基)苯甲硫醇;
3-(三氟甲基)苄基硫醇
英文别名:
[3-(trifluoromethyl)phenyl]methanethiol;
[3-(Trifluoromethyl)phenyl]methanethiol;
m-trifluoromethylbenzyl mercaptan;
3-(Trifluoromethyl)benzyl mercaptan;
3-Trifluoromethylbenzyl mercaptan
精确分子量/精确质量:
192.02200
极性分子表面积/PSA:
38.80000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00042435
BRN:
2520097
InChI:
The Key: CQIQWIMXCPTQPJ-UHFFFAOYSA-N

物化性质展开↓

沸点:
79 °C
闪点:
75-77°C/5mm
折射率:
1.49
蒸汽压:
0.53mmHg at 25°C
存储条件/存储方法:

干性的保护气体下处置,

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

如果遵照规格使用和储存则不会分解

避免接触氧化物,空气

其它信息:

1.       性状:未确定

2.       密度(g/mL,25/4℃):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压):75

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:1.49

8.       闪点(ºC):75-77

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,20ºC):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

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
2930909090
危险类别码:
R20/21/22
安全说明:
S23-S36/37
安全标志:
S23:不要吸入蒸汽。
:
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 705-29-3

    1-氯甲基-3-三氟甲基苯

  • 25697-55-6

    3-三氟甲基苄硫醇

  • 792843-57-3

    3-(trifluoromethyl)benzyl carbamimidothioate

  • 25697-55-6

    3-三氟甲基苄硫醇

毒理性展开↓

生态数据:

对水是稍微危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: [3-(Trifluoromethyl)phenyl]methanethiol tech Material Safety Data Sheet
Synonym:
CAS: 25697-55-6
Section 1 - Chemical Product   MSDS Name:[3-(Trifluoromethyl)phenyl]methanethiol tech Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
25697-55-6 [3-(Trifluoromethyl)phenyl]methanethio unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Moisture sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: 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.
Ingestion:
Get medical aid. Wash mouth out with 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:

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. Combustible liquid.
Extinguishing Media:
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep away from sources of ignition. Store in a cool, dry place.
Store in a tightly closed container. Store under nitrogen.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 25697-55-6: Personal Protective Equipment Eyes: Not available.
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: Liquid
Color: colorless - pale yellow
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 75 - 77 deg C @5mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7F3S
Molecular Weight: 192

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, bases, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 25697-55-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
[3-(Trifluoromethyl)phenyl]methanethiol - Not listed by ACGIH, IARC, or NTP.

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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 25697-55-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 25697-55-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 25697-55-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2930909090

概述:
2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

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:4

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积1

7.重原子数量:12

8.表面电荷:0

9.复杂度:144

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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