1-(2-氯-5-三氟甲苯基)-2-硫脲

1-(2-氯-5-三氟甲苯基)-2-硫脲 基本信息
CAS号 21714-35-2 分子式 C8H6ClF3N2S
分子量 254.66000 精确质量  253.98900
PSA  70.14000 LogP  3.78760

基本信息 展开↓

CAS号:
21714-35-2
3D弹球模型:
立即前往扯扯看
分子式:
C8H6ClF3N2S
分子量:
254.66000
中文名称:
1-(2-氯-5-三氟甲苯基)-2-硫脲
英文名称:
[2-chloro-5-(trifluoromethyl)phenyl]thiourea
中文别名:
1-(2-氯-5-三氟甲苯基)-2-硫脲;
1-[2-氯-5-(三氟甲基)苯基]硫脲;
2-氯-5-(三氟甲基)苯基硫脲
英文别名:
[2-chloro-5-(trifluoromethyl)phenyl]thiourea;
HMS566I18
精确分子量/精确质量:
253.98900
极性分子表面积/PSA:
70.14000
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:
MFCD00041155
BRN:
2735893
InChI:
The Key: GCEQZLQDKSFFEF-UHFFFAOYSA-N

物化性质展开↓

密度:
1.562g/cm3
熔点:
140-142°C
沸点:
288.1ºC at 760mmHg
闪点:
128ºC
折射率:
1.61
蒸汽压:
0.00239mmHg at 25°C
存储条件/存储方法:

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

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):140-142

5. 沸点(ºC,常压):未确定

6. 沸点(ºC,5.2kPa): 未确定

7. 折射率: 未确定

8. 闪点(ºC): 未确定

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

安全信息展开↓

海关代码:
2930909090
危险类别码:
R22
安全说明:
S22-S36/37/39
安全标志:
S22:不要吸入粉尘。
:
危险标志:
T:Toxic;

合成路线查看所有的合成路线

  • 1147550-11-5

    1147550-11-5

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  • 121-50-6

    3-氨基-4-氯三氟甲苯

  • 21714-35-2

    1-(2-氯-5-三氟甲苯基)-2-硫脲

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: n-[2-Chloro-5-(trifluoromethyl)phenyl]thiourea 97% Material Safety Data Sheet
Synonym:
CAS: 21714-35-2
Section 1 - Chemical Product   MSDS Name:n-[2-Chloro-5-(trifluoromethyl)phenyl]thiourea 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
21714-35-2 N-[2-Chloro-5-(trifluoromethyl)phenyl] 97% unlisted
Hazard Symbols: T
Risk Phrases: 23/24/25 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Toxic in contact with skin.
Ingestion:
May cause irritation of the digestive tract. Toxic if swallowed.
Inhalation:
Causes respiratory tract irritation. Toxic if inhaled.
Chronic:
Not available.

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.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid immediately. Wash mouth out with water.
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.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.

Section 7 - HANDLING and STORAGE
  Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 21714-35-2: 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: Crystals
Color: off-white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 139 - 141 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:
Specific Gravity/Density:
Molecular Formula: C8H6ClF3N2S
Molecular Weight: 255

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Hydrogen chloride, hydrogen cyanide, carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 21714-35-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-[2-Chloro-5-(trifluoromethyl)phenyl]thiourea - 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 SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and 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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 38 In case of insufficient ventilation, wear
suitable respiratory equipment.
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# 21714-35-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 21714-35-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 21714-35-2 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↓

分子结构数据


1、   摩尔折射率:56.56

2、   摩尔体积(m3/mol)163.0

3、   等张比容(90.2K)434.8

4、   表面张力(dyne/cm)50.6

5、   极化率(10-24cm3)22.42

 

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:2

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:3

6.拓扑分子极性表面积70.1

7.重原子数量:15

8.表面电荷:0

9.复杂度:247

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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