1-氰基硫代甲酰苯胺

1-氰基硫代甲酰苯胺 基本信息
CAS号 4955-82-2 分子式 C8H6N2S
分子量 162.21200 精确质量  162.02500
PSA  67.91000 LogP  2.02248

基本信息 展开↓

CAS号:
4955-82-2
3D弹球模型:
立即前往扯扯看
分子式:
C8H6N2S
分子量:
162.21200
中文名称:
1-氰基硫代甲酰苯胺
英文名称:
1-cyano-N-phenylmethanethioamide
中文别名:
1-氰基硫代甲酰苯胺;
1-氰基硫代甲苯酰胺;
N-苯基氰基硫代甲酰胺
英文别名:
1-cyano-N-phenylmethanethioamide;
Cyanothioformanilide;
1-CYANOTHIOFORMANILIDE;
1-Cyanothioformanilide;
N-phenylcyanothioformanilide;
N-Phenylcyanothioformamide;
2-nitrilo-N-phenyl-thioacetamide
精确分子量/精确质量:
162.02500
极性分子表面积/PSA:
67.91000
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:
MFCD00012312
PubChem:
24853424
InChI:
The Key: GWWTVLNRPMKCKS-UHFFFAOYSA-N

物化性质展开↓

密度:
1.31g/cm3
熔点:
77-80ºC(lit.)
沸点:
258ºC at 760 mmHg
闪点:
109.8ºC
折射率:
1.697
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

避免与不相容材料接触。
与强氧化剂反应。

其它信息:

1.      性状:深棕色固体

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):77-80

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,3mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºF):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(mPa,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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:
20/21/22-36/37/38
安全说明:
26-37/39
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。
:
危险标志:
Xn

合成路线查看所有的合成路线

  • 64-17-5

    乙醇

  • +

  • 151-50-8

    氰化钾

  • +

  • 103-72-0

    硫代异氰酸苯酯

  • 4955-82-2

    1-氰基硫代甲酰苯胺

  • 17270-94-9

    ethanebis(thioamide), N~1~-phenyl-

  • 90345-46-3

    2-anilino-2-sulfanylideneacetamide

  • +

  • 4955-82-2

    1-氰基硫代甲酰苯胺

  • 151-50-8

    氰化钾

  • +

  • 103-72-0

    硫代异氰酸苯酯

  • 4955-82-2

    1-氰基硫代甲酰苯胺

毒理性展开↓

生态数据:

对环境有危害,对水体有污染,禁止进入水体。

MSDS 展开↓

Name: 1-Cyanothioformanilide 97% Material Safety Data Sheet
Synonym: None
CAS: 4955-82-2
Section 1 - Chemical Product   MSDS Name:1-Cyanothioformanilide 97% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4955-82-2 1-Cyanothioformanilide 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
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: 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:
Never give anything by mouth to an unconscious person. 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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse.
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# 4955-82-2: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 77-80C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H6N2S
Molecular Weight: 162.1154

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, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4955-82-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Cyanothioformanilide - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 4955-82-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4955-82-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4955-82-2 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↓

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:1

5.互变异构体数量:2

6.拓扑分子极性表面积67.9

7.重原子数量:11

8.表面电荷:0

9.复杂度:186

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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