2-Butenenitrile (HCID 20913)

名称と識別子

優先名称: 2-Butenenitrile
IUPAC: but-2-enenitrile
現地名: クロトノニトリル (cis-, trans-混合物)
英語名: Crotononitrile (pract)
分子式: C4H5N
分子量: 67.09

名称と別名

DTXSID00636041Cyanopropene1Propenyl cyanidebetaMethylacrylonitrileRefChem:467972DTXCID60405872-butenenitrilebut-2-enenitrile4786-20-3trans-Crotononitrile (contains ca. 20% cis- isomer)SCHEMBL100573SCHEMBL269866

名称をさらに表示

クロトノニトリル (cis-, trans-混合物)2-ブテノニトリル2-ブテンニトリル(1-13C)-2-ブテンニトリルクロトンニトリル (CIS-, TRANS-混合物)CROTONONITRILECROTONITRILE(2E)-2-Butenenitriletrans-Crotononitrilee (pract)CrotonnitrileCrotononitriL1-CYANOPROPENE

SCHEMBL5048806SCHEMBL5162526SCHEMBL6576463AKOS025243186trans-Crotononitrile, inverted exclamation markO75%,contains ca. 20% cis-isomer

データベース識別子

CAS: 4786-20-3
PubChem CID: 20913
DTXSID: DTXSID0063604
EC Number: 225-335-1

物性

構造計算による物性

XLogP: 0.8
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 5
形式電荷: 0
複雑度: 72.9

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Nitriles

Flammable agents - 3rd degree

SpringerMaterials PropertiesBoiling point

Flash Point16 °C

Vapor Pressure32.0 [mmHg]

Physical DescriptionSoluble in water (25 g/L at 25 deg C); [ChemIDplus] Slightly yellow clear liquid; [MSDSonline]

物理化学的性質

融点: -51.5 °C · -51.5°C
沸点: 120 · 120-121 °C(lit.)
比重(密度): 0.824 g/mL · 0.824 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.419(lit.)
闪点: 17 °C · 17 °C
貯蔵温度: Flammables area
外見: liquid
BRN: 1719747 · 1719747
Henry's Law Constant: 8.8 · 8.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI: InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3
InChIKey: NKKMVIVFRUYPLQ-UHFFFAOYSA-N
SMILES: C(#N)C=CC
CAS データベース: 4786 · 4786-20-3(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2-Butenenitrile (4786-20-3)

化学的性質

化学的特性CLEAR LIGHT YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P316, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 209 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Status: Active Update: 05-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25843

Crotonic acid nitrile: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazards Summary · 1 件

Corrosive to skin and eyes; [eChemPortal: ERMA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Causes lacrimation and may cause chemical pneumonitis and pulmonary edema after inhalation of high concentrations; May cause liver injury; [MSDSonline] See NITRILES.

Hazard Classes and Categories · 2 件

Flam. Liq. 2 (99.5%)

Flammable agents - 3rd degree, Reactive agents - 1st degree

毒性情報

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: GQ6322000
ridadr: UN 2924 3/PG 2
hs_code: 29269090
risk_code: 11-22-36/37/38-26-16
化審法: 新規公示化学物質（2011年3月31日以前届出）
hazard_code: F,Xn
safety_code: 16-26-36
hazard_class: 3.1
packing_group: II
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information2-Butenenitrile: ACTIVE

応用分野

一般的な説明Neurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.

調製方法

純化方法Separate the mixture by preparative GLC on a column using 5% FFAP on Chromosorb G. [Lewis et al. J Am Chem Soc 108 2818 1986, Beilstein 2 IV 1507.]