4-氯-2-甲基苯基异硫氰酸酯

4-氯-2-甲基苯基异硫氰酸酯 基本信息
CAS号 23165-53-9 分子式 C8H6ClNS
分子量 183.65800 精确质量  182.99100
PSA  44.45000 LogP  3.38270

基本信息 展开↓

CAS号:
23165-53-9
3D弹球模型:
立即前往扯扯看
分子式:
C8H6ClNS
分子量:
183.65800
中文名称:
4-氯-2-甲基苯基异硫氰酸酯
英文名称:
4-chloro-1-isothiocyanato-2-methylbenzene
中文别名:
4-氯-2-甲基苯基异硫氰酸酯;
4-氯-2-甲基苯基异硫代异氰酸酯
英文别名:
4-chloro-1-isothiocyanato-2-methylbenzene;
4-Chloro-1-Isothiocyanato-2-Methyl-Benzene;
Benzene,4-chloro-1-isothiocyanato-2-methyl;
2-methyl-4-chlorophenyl isothiocyanate;
3-chloro-6-isothiocyanatotoluene;
4-Chloro-2-methylphenyl isothiocyanate;
4-chloro-2-methylbenzenisothiocyanate;
4-Chlor-2-methyl-phenylsenfoel;
4-Chlor-2-methyl-phenylisothiocyanat
精确分子量/精确质量:
182.99100
极性分子表面积/PSA:
44.45000
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:
MFCD00041089
EINECS:
245-472-0
BRN:
2963683
InChI:
The Key: XTYLRVPBHHRTMS-UHFFFAOYSA-N

生产制备方法及用途展开↓

合成制备方法



用途



物化性质展开↓

密度:
1.18g/cm3
熔点:
33-35°C
沸点:
88-90°C 0,4mm
闪点:
88-90°C/0.4mm
折射率:
1.583
蒸汽压:
0.00855mmHg 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,水分/潮湿,酒精,胺

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):未确定

6. 沸点(ºC,5.2kPa): 未确定

7. 折射率: 未确定

8. 闪点(ºC): 88-90

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↓

包装等级:
III
风险类别:
8
海关代码:
2930909090
危险类别码:
R20/21/22;R36/37/38
安全说明:
S23-S26-S36/37/39-S45
安全标志:
S23:不要吸入蒸汽。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 463-71-8

    硫光气

  • +

  • 95-69-2

    对氯邻甲苯胺

  • 23165-53-9

    4-氯-2-甲基苯基异硫氰酸酯

  • 463-71-8

    硫光气

  • +

  • 3165-93-3

    2-氨基-5-氯甲苯盐酸盐

  • 23165-53-9

    4-氯-2-甲基苯基异硫氰酸酯

毒理性展开↓

毒理学数据:


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: 4-Chloro-2-methylphenyl isothiocyanate 97% Material Safety Data Sheet
Synonym:
CAS: 23165-53-9
Section 1 - Chemical Product   MSDS Name:4-Chloro-2-methylphenyl isothiocyanate 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
23165-53-9 4-Chloro-2-methylphenyl isothiocyanate 97% 245-472-0
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes 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:
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 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:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area. Store under nitrogen.

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# 23165-53-9: 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: Solid
Color: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 88 - 90 deg C @0.4mmHg
Freezing/Melting Point: 33 - 35 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: C8H6ClNS
Molecular Weight: 184

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, reducing agents, bases, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 23165-53-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-2-methylphenyl isothiocyanate - 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: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
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.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 23165-53-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 23165-53-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 23165-53-9 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


五、分子性质数据:

1、   摩尔折射率:51.65

2、   摩尔体积(cm3/mol):154.5

3、   等张比容(90.2K)378.3

4、   表面张力(dyne/cm)35.9

5、   极化率(10-24cm3)20.47

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:2

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44.4

7.重原子数量:11

8.表面电荷:0

9.复杂度:177

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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