4-氯-1,3-苯二硫醇

4-氯-1,3-苯二硫醇 基本信息
CAS号 58593-78-5 分子式 C6H5ClS2
分子量 176.68700 精确质量  175.95200
PSA  77.60000 LogP  2.91740

基本信息 展开↓

CAS号:
58593-78-5
3D弹球模型:
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分子式:
C6H5ClS2
分子量:
176.68700
中文名称:
4-氯-1,3-苯二硫醇
英文名称:
4-chlorobenzene-1,3-dithiol
中文别名:
4-氯-1,3-苯二硫醇;
pyridine, 2,6-dichloro-3-methyl-;
3-pyridinecarboxylic acid, 2,6-dichloro-, ethyl ester;
Ethyl 2,6-dichloronicotinate;
ethyl 2,6-dichloropyridine-3-carboxylate;
4'-Hydroxybiphenyl-4-carboxylic acid;
Carboprost tromethamine;
Wuweizi alcohol B;
Wuweizichun B;
Besigomsin;
1-phenylicosane-1,3-dione;
stearoyl benzoyl methane;
NSC 328786;
NSC-328786;
UNII-RG9G4Z82PY;
p-Aminobenzoyl-o-phenylenediamine;
Benzamide, 4-amino-N-(2-aminophenyl)-;
Dinalin;
Isepamicin;
Pigment Blue 29;
Ethyl p-(6-guanidinohexanoyloxy) benzoate methanesulfonate;
4-((6-((aminoiminomethyl)amino)-1-oxohexyl)oxyl)benzoic acid ethyl ester mesylate salt;
gabexate mesylate
英文别名:
4-chlorobenzene-1,3-dithiol;
1,3-dithio-4-chlorobenzene;
4-chloro-1,3-benzenedithiol;
EINECS 261-348-9;
4-Chlor-benzen-1,3-dithiol;
4-Chlor-dithioresorcin;
4-Chlor-1.3-dimercapto-benzol;
4-Chloro-meta-benzenedithiol;
1,3-Benzenedithiol,4-chloro;
4-chloro-benzene-1,3-dithiol;
4-Chlor-1,3-benzol-dithiol
精确分子量/精确质量:
175.95200
极性分子表面积/PSA:
77.60000
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:
MFCD00004832
EINECS:
261-348-9
PubChem:
24848647
InChI:
InChI=1/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H/p-2

物化性质展开↓

密度:
1.393 g/mL at 25 °C(lit.)
沸点:
145-146 °C/13 mmHg(lit.)
闪点:
113 °C
折射率:
n20/D 1.6704(lit.)
存储条件/存储方法:

 

密闭于0-6 ºC阴凉干燥环境中

稳定性相关:

 

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

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):1.393

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):145-146 /13 mmHg

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.6704

8.       闪点(ºC):113

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

合成路线查看所有的合成路线

  • 5131-60-2

    4-氯-1,3-苯二胺

  • 58593-78-5

    4-氯-1,3-苯二硫醇

  • 2891-17-0

    4-chlorobenzene-1,3-disulfonyl chloride

  • 58593-78-5

    4-氯-1,3-苯二硫醇

化学图谱

  1. 4-氯-1,3-苯二硫醇红外图谱(IR2)

  2. 4-氯-1,3-苯二硫醇质谱(MS)

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毒理性展开↓

毒理学数据:

 

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 4-Chloro-1 3-benzenedithiol Material Safety Data Sheet
Synonym:
CAS: 58593-78-5
Section 1 - Chemical Product   MSDS Name:4-Chloro-1 3-benzenedithiol Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
58593-78-5 4-Chloro-1,3-benzenedithiol 261-348-9
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
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:
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:
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# 58593-78-5: 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 to yellow
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 145 - 146 deg C @13mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 113 deg C ( 235.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.393
Molecular Formula: C6H5ClS2
Molecular Weight: 176.68

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 58593-78-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-1,3-benzenedithiol - 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: AVIATION REGULATED LIQUID, N.O.S.*
Hazard Class: 9
UN Number: 3334
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 58593-78-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 58593-78-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 58593-78-5 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据


1、   疏水参数计算参考值(XlogP):2.9

2、   氢键供体数量:0

3、   氢键受体数量:0

4、   可旋转化学键数量:0

5、   拓扑分子极性表面积(TPSA):0

6、   重原子数量:9

7、   表面电荷:0

8、   复杂度:97.1

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

计算化学数据


1.疏水参数计算参考值(XlogP):2.9

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:9

6.拓扑分子极性表面积2

7.重原子数量:9

8.表面电荷:0

9.复杂度:97.1

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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