2-甲基苄基异氰酸酯

2-甲基苄基异氰酸酯 基本信息
CAS号 56651-58-2 分子式 C9H9NO
分子量 147.17400 精确质量  147.06800
PSA  29.43000 LogP  1.83080

基本信息 展开↓

CAS号:
56651-58-2
3D弹球模型:
立即前往扯扯看
分子式:
C9H9NO
分子量:
147.17400
中文名称:
2-甲基苄基异氰酸酯
英文名称:
1-(isocyanatomethyl)-2-methylbenzene
中文别名:
2-甲基苄基异氰酸酯;
2-甲基异氰酸苄酯
英文别名:
1-(isocyanatomethyl)-2-methylbenzene;
2-Methylbenzyl isocyanate;
R-(+)-methylbenzyl isocyanate;
(2-methylphenyl)methanisocyanate;
2-tolylmethyl isocyanate;
1-isocyanatomethyl-2-methyl-benzene;
(S)-methylbenzyl isocyanate;
methylbenzyl isocyanate
精确分子量/精确质量:
147.06800
极性分子表面积/PSA:
29.43000
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:
MFCD00673058
PubChem:
24873023
InChI:
The Key: VNHPWTGETWKSLP-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明无色至黄色液体
密度:
1.059 g/mL at 25 °C(lit.)
沸点:
226 °C(lit.)
闪点:
210 °F
折射率:
n20/D 1.528(lit.)
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:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:液体

2.       密度(g/mL,25/4):1.059

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):226

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.528

8.       闪点(ºC):99

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

安全信息展开↓

海关代码:
2929109000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22
安全说明:
S26-S39
危险标志:
Xn

合成路线查看所有的合成路线

  • 10166-09-3

    邻甲基苯乙酰氯

  • ~62%

  • 56651-58-2

    2-甲基苄基异氰酸酯

  • 7093-91-6

    chloro(isocyanato)methane

  • +

  • 108-88-3

    甲苯

  • ~22%

  • 552-45-4

    邻甲基氯化苄

  • +

  • 56651-58-2

    2-甲基苄基异氰酸酯

  • +

  • 104-82-5

    4-甲基氯苄

  • +

  • 56651-57-1

    4-甲基苄基异氰酸酯

  • 644-36-0

    邻甲基苯乙酸

  • 56651-58-2

    2-甲基苄基异氰酸酯

毒理性展开↓

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: 2-Methylbenzyl isocyanate Material Safety Data Sheet
Synonym: None
CAS: 56651-58-2
Section 1 - Chemical Product   MSDS Name:2-Methylbenzyl isocyanate Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
56651-58-2 2-Methylbenzyl isocyanate 100.0 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.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation.
Ingestion:
May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation.
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 immediately.
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. 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:
Antidote: None reported.

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 carbon dioxide or dry chemical.

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 56651-58-2: 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: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 65 deg C @ .65mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 210 deg F ( 98.89 deg C)
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: CH3C6H4CH2NCO
Molecular Weight: 147.18

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 56651-58-2 unlisted.
LD50/LC50:
Not available.
Not available.
Carcinogenicity:
2-Methylbenzyl isocyanate - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: ISOCYANATES, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
IMO
Shipping Name: ISOCYANATES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
RID/ADR
Shipping Name: ISOCYANATES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
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 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 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# 56651-58-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 56651-58-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 56651-58-2 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:2929109000

概述:
2929109000. 其他异氰酸酯. 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:
2929109000. other isocyanates. 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:45.19

2、   摩尔体积(cm3/mol):149.9

3、   等张比容(90.2K):364.9

4、   表面张力(dyne/cm):35.1

5、   极化率:17.91

6、   介电常数:未确定

计算化学数据


1.疏水参数计算参考值(XlogP):3

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积29.4

7.重原子数量:11

8.表面电荷:0

9.复杂度:161

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

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  • 10166-09-3

    邻甲基苯乙酰氯

  • 644-36-0

    邻甲基苯乙酸

  • 7093-91-6

    chloro(isocyanato)methane

  • 108-88-3

    甲苯

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