4-Pentenenitrile (HCID 11604)

概要

4-pentenenitrile has been reported in Brassica napus with data available.

名称と識別子

優先名称: 4-Pentenenitrile
IUPAC: pent-4-enenitrile
現地名: 4-ペンテンニトリル
英語名: 4-Pentenenitrile
分子式: C5H7N
分子量: 81.12

名称と別名

4-PENTENENITRILE592-51-8Allylacetonitrile3-Butenyl cyanide1-Cyano-3-butene4-Cyano-1-butene4-PentenonitrileAllylmethyl cyanide4-Pentenoic acid, nitrileDTXSID002722889HYM37372DTXCID907228

名称をさらに表示

4-ペンテンニトリルアリルアセトニトリル４ペンテンニトリル4-シアノ-1-ブテン3-butenylcyanideallylmethylcyanide4-Pentenenitrile>4-Pentenenitrile 97%

4 pentenenitrileRefChem:526246209-762-0pent-4-enenitrileMFCD00151259HSDB 5709EINECS 209-762-0UNII-89HYM37372

データベース識別子

CAS: 592-51-8
PubChem CID: 11604
DTXSID: DTXSID0027228
ChEMBL: CHEMBL1595985
UNII: 89HYM37372
EC Number: 209-762-0
Nikkaji: J45.897J

物性

構造計算による物性

XLogP: 1
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: 2
重原子数: 6
形式電荷: 0
複雑度: 75.2

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesOptical coefficient

Density0.8239 AT 24 °C

SolubilityINSOL IN WATER; MISCIBLE WITH ALCOHOL, ETHER

Boiling Point140 °C

Vapor Pressure6.36 [mmHg]

物理化学的性質

融点: 138 · 138-139 °C
沸点: 140 °C · 140 °C (lit.)
比重(密度): 0.814 g/mL · 0.814 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.42(lit.)
闪点: 140 °F · 140 °F
貯蔵温度: 2 · 2-8°C
水溶解度: Insoluble in water
外見: clear liquid
色: Colorless to Almost colorless
安定性: 安定。可燃性。強力な酸化剤とは相容れない。燃焼すると有毒ガスが発生することがあります。
InChI: 1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2
InChIKey: CFEYBLWMNFZOPB-UHFFFAOYSA-N
SMILES: C=CCCC#N
EPAの化学物質情報: 4 · 4-Pentenenitrile (592-51-8)

化学的性質

化学的特性colourless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 1 件

4-Pentenenitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4-Pentenenitrile are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazards Summary · 1 件

Emergency treatment: Isobutyronitrile; Isobutyronitrile releases cyanide after being absorbed into the body; Causes liver injury in animal studies; [HSDB] Causes respiratory depression and changes to the liver in lethal dose studies of rats; [RTECS] An irritant; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 4 (95.3%)

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.

Toxicity DataLC50 (rat) = 2,550 ppm/4h

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3275 6.1/PG 2
hs_code: 2926.90.5050
risk_code: 20/21/22
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 28-36/37
hazard_class: 3/6.1
packing_group: II
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 3 - Flammable liquids
有毒物質データの: 592-51-8(Hazardous Substances Data)

化学と産業

用途と製造

Uses · 2 件

Used as an unisolated chemical intermediate in the production of adiponitrile; [HSDB]

UNISOLATED CHEM INT IN PRODN OF ADIPONITRILE

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 3 件

2023: 8,500,000 - <25,000,000 lb

(1979) NOT ISOLATED COMMERCIALLY IN U.S.

(1981) NOT ISOLATED COMMERCIALLY IN U.S.

Industry UsesIntermediate

Methods of ManufacturingREACTION OF BUTADIENE WITH HYDROGEN CYANIDE PRODUCES A MIXTURE OF 3- & 4-PENTENENITRILE ISOMERS-NO EVIDENCE THAT THE MIXT IS COMMERCIALLY SEPARATED

応用分野 · 2 件

使用4-Pentenenitrile may be used to synthesize 4-pentenylamine.

一般的な説明4-Pentenenitrile (4-PN) is a terminal alkene nitrile. It is obtained from 3-pentenenitrile via cationic nickel hydride or cobalt catalyzed isomerization. 4-Pentenenitrile undergoes hydrocyanation in the presence of bidentate nickel complexes (catalysts) to yield 3-pentenenitrile. 4-PN undergoes gas-phase reaction with OH radicals and Cl atoms in the presence of synthetic air and various reference compounds.