209958-45-2 (3-(2-甲酰基-1H-吡咯-1-基)苯甲腈,3-(2-Formyl-1H-pyrrol-1-yl)benzonitrile)

快速询单

结构式：

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈MOL文件

CAS号：

209958-45-2

中文名称：

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈

英文名称：

3-(2-Formyl-1H-pyrrol-1-yl)benzonitrile

分子式：

C₁₂H₈N₂O

分子量：

196.20472240448

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈(209958-45-2)名称与标识符

名称

中文别名：

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈;

英文别名：

3-(2-Formyl-1H-pyrrol-1-yl)benzonitrile;3-(2-formyl-1H-pyrrol-1-yl)benzonitrile(SALTDATA: FREE);3-(2-formylpyrrol-1-yl)benzonitrile;Benzonitrile,3-(2-formyl-1H-pyrrol-1-yl)-;AC1MCW1J;CTK4E5622;MolPort-000-144-917;SBB091996;VT1252;FT-0613550;DTXSID60381488;AKOS000101556;MFCD03086206;CS-0118656;209958-45-2;SB63067;AS-54753;SCHEMBL1418950;STL411929;DB-017586;

标识符

MDL：

MFCD03086206

InChIKey：

VDERABPBRHOLJS-UHFFFAOYSA-N

Inchi：

1S/C12H8N2O/c13-8-10-3-1-4-11(7-10)14-6-2-5-12(14)9-15/h1-7,9H

SMILES：

O=CC1=CC=CN1C1C=CC=C(C#N)C=1

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈(209958-45-2)物化性质

实验特性

LogP : 2.16148
PSA : 45.79000
熔点 : 145°C

计算特性

精确分子量 : 196.06400
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 2
同位素质量 : 196.063662883g/mol
重原子数量 : 15
复杂度 : 281
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.8
拓扑分子极性表面积 : 45.8Å²

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈(209958-45-2)安全信息

安全术语： S36/37
安全说明： 36/37
风险术语： R20/21/22
危险品标志： Xn
危险品运输编号： UN 3439
危险类别码： 20/21/22-36-22

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈(209958-45-2)海关数据

海关编码：

2933990090

海关数据：

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

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%

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈(209958-45-2)推荐厂家更多厂家(4)

公司名称	手机号/电话	联系人	QQ	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
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江苏艾康生物医药研发有限公司	18795912720 025-66061636	杨情情	3004779232	询单
湖北康森特药业有限公司	15572260929 0722-7609789	张	3251335651	询单

3-(2-甲酰基-1H-吡咯-1-基)苯甲腈(209958-45-2) MSDS

基础信息

Name:	3-(2-Formyl-1H-pyrrol-1-yl)benzonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	209958-45-2

Section 1 - Chemical Product ? MSDS Name:3-(2-Formyl-1H-pyrrol-1-yl)benzonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
209958-45-2	3-(2-Formyl-1H-pyrrol-1-yl)benzonitril		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.Air sensitive.
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. 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.
Store under nitrogen.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 209958-45-2: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 145 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: C12H8N2O
Molecular Weight: 196.21

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

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 209958-45-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(2-Formyl-1H-pyrrol-1-yl)benzonitrile - 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# 209958-45-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 209958-45-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 209958-45-2 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A