3-(3-甲基-1H-1-吲哚)丙腈

3-(3-甲基-1H-1-吲哚)丙腈 基本信息
CAS号 4414-81-7 分子式 C12H12N2
分子量 184.23700 精确质量  184.10000
PSA  28.72000 LogP  2.86338

基本信息 展开↓

CAS号:
4414-81-7
3D弹球模型:
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分子式:
C12H12N2
分子量:
184.23700
中文名称:
3-(3-甲基-1H-1-吲哚)丙腈
英文名称:
3-(3-methylindol-1-yl)propanenitrile
中文别名:
3-(3-甲基-1H-1-吲哚)丙腈
英文别名:
3-(3-methylindol-1-yl)propanenitrile;
1-(2-cyanoethyl)-3-methylindole;
3-(3-Methyl-1H-indol-1-yl)propanenitrile;
3-(3-methylindolyl)propanenitrile;
HMS562F22;
3-(3-methyl-indol-1-yl)-propionitrile
精确分子量/精确质量:
184.10000
极性分子表面积/PSA:
28.72000
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。
InChI:
The Key: RGVHVYXPVVRNAJ-UHFFFAOYSA-N

物化性质展开↓

密度:
1.05g/cm3
熔点:
87ºC
沸点:
376.6ºC at 760mmHg
闪点:
181.6ºC
折射率:
1.58

安全信息展开↓

海关代码:
2933990090

合成路线查看所有的合成路线

  • 1075-76-9

    3-(苯氨基)丙腈

  • +

  • 598-31-2

    溴丙酮

  • ~51%

  • 4414-81-7

    3-(3-甲基-1H-1-吲哚)丙腈

  • 101195-42-0

    101195-42-0

  • ~6%

  • 4414-81-7

    3-(3-甲基-1H-1-吲哚)丙腈

  • +

  • 101195-51-1

    3-(cyanomethyl)-1H-Indole-1-propanenitrile

  • 83-34-1

    3-甲基吲哚

  • +

  • 107-13-1

    丙烯腈

  • ~2%

  • 55982-91-7

    2-(3-methyl-1H-indol-1-yl)propanenitrile

  • +

  • 4414-81-7

    3-(3-甲基-1H-1-吲哚)丙腈

  • +

  • 55277-72-0

    2-(3-methylindol-2-yl)propionitrile

  • +

  • 55277-73-1

    2-(3-methylindol-4-yl)propionitrile

MSDS 展开↓

Name: 3-(3-Methyl-1h-indol-1-yl)propanenitrile 97% Material Safety Data Sheet
Synonym: 1-(2-Cyanoethyl)-3-methyl indol
CAS: 4414-81-7
Section 1 - Chemical Product   MSDS Name:3-(3-Methyl-1h-indol-1-yl)propanenitrile 97% Material Safety Data Sheet
Synonym:1-(2-Cyanoethyl)-3-methyl indol

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4414-81-7 3-(3-Methyl-1H-indol-1-yl)propanenitri 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause 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. Immediately 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 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:
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.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4414-81-7: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 87 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: C12H12N2
Molecular Weight: 184.24

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4414-81-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(3-Methyl-1H-indol-1-yl)propanenitrile - 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: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 4414-81-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4414-81-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4414-81-7 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:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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