3,5-二甲基苯基异硫氰酸酯

3,5-二甲基苯基异硫氰酸酯 基本信息
CAS号 40046-30-8 分子式 C9H9NS
分子量 163.23900 精确质量  163.04600
PSA  44.45000 LogP  3.03770

基本信息 展开↓

CAS号:
40046-30-8
3D弹球模型:
立即前往扯扯看
分子式:
C9H9NS
分子量:
163.23900
中文名称:
3,5-二甲基苯基异硫氰酸酯
英文名称:
1-isothiocyanato-3,5-dimethylbenzene
中文别名:
3,5-二甲基苯基异硫氰酸酯;
3,5-二甲基苯基硫代异氰酸酯
英文别名:
1-isothiocyanato-3,5-dimethylbenzene;
3,5-Dimethylphenyl isothiocyanate;
3,5-dimethylisothiocyanate;
3,5-dimethylbenzenisothiocyanate
精确分子量/精确质量:
163.04600
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:
MFCD00041082
EINECS:
000-000-0
BRN:
6856812
InChI:
The Key: DSMXCADWIFIJEX-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明淡黄色液体
密度:
1.01 g/cm3
沸点:
140 °C
闪点:
127.3ºC
折射率:
1.6190
存储条件/存储方法:

 密封、阴凉、干燥保存

稳定性相关:

常规情况下不会分解,没有危险反应

其它信息:

1.       性状:液体

2.       密度(g/mL,20ºC):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):140

6.       沸点(ºC9mm hg):未确定

7.       折射率:1.6190

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:可水解的

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;R36/37/38
安全说明:
S26-S36/37/39
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:Harmful;

合成路线查看所有的合成路线

  • 1449510-29-5

    o-phenyl (3,5-dimethylphenyl)carbamothioate

  • ~98%

  • 40046-30-8

    3,5-二甲基苯基异硫氰酸酯

  • 108-69-0

    1-氨基-3,5-二甲苯

  • +

  • 1005-56-7

    硫代氯甲酸苯酯

  • ~89%

  • 40046-30-8

    3,5-二甲基苯基异硫氰酸酯

  • 463-71-8

    硫光气

  • +

  • 108-69-0

    1-氨基-3,5-二甲苯

  • 40046-30-8

    3,5-二甲基苯基异硫氰酸酯

毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境。

 

MSDS 展开↓

Name: 3 5-Dimethylphenyl isothiocyanate 97% Material Safety Data Sheet
Synonym:
CAS: 40046-30-8
Section 1 - Chemical Product   MSDS Name:3 5-Dimethylphenyl isothiocyanate 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
40046-30-8 3,5-Dimethylphenyl isothiocyanate 97% unlisted
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:

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:
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. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store under an inert atmosphere.

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# 40046-30-8: 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: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 140 - 142 deg C @15mmHg
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: C9H9NS
Molecular Weight: 163.24

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 40046-30-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethylphenyl 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 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.
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# 40046-30-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 40046-30-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 40046-30-8 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):4.1

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:162

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

上下游相关产品

上游产品

更多
  • 1449510-29-5

    o-phenyl (3,5-dimethylphenyl)carbamothioate

  • 108-69-0

    1-氨基-3,5-二甲苯

  • 1005-56-7

    硫代氯甲酸苯酯

  • 463-71-8

    硫光气

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