4-Pentenenitrile (HCID 11604)

개요

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

이름 및 식별자

우선 이름: 4-Pentenenitrile
IUPAC: pent-4-enenitrile
현지명: 4-펜텐니트릴
영어명: 4-Pentenenitrile
분자식: C5H7N
분자량: 81.12

이름 및 동의어

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

이름 더 보기

4-펜텐니트릴3-butenylcyanideallylmethylcyanide4-Pentenenitrile>4-Pentenenitrile 97%

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 6
형식 전하: 0
복잡도: 75.2

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점: 138 · 138-139 °C
끓는 점: 140 °C · 140 °C (lit.)
밀도: 0.814 g/mL · 0.814 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.42(lit.)
인화점: 140 °F · 140 °F
저장 조건: 2 · 2-8°C
수용성: 물에 불용성
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
안정성: 안정적인. 가연성. 강한 산화제와 호환되지 않습니다. 화재 시 유독 가스가 발생할 수 있습니다.
InChI: 1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2
InChIKey: CFEYBLWMNFZOPB-UHFFFAOYSA-N
SMILES: C=CCCC#N
EPA: 4 · 4-Pentenenitrile (592-51-8)

화학적 성질

colourless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 1건

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 · 1건

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%)

독성 정보

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

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3275 6.1/PG 2
HS 번호: 2926.90.5050
risk_code: 20/21/22
hazard_code: Xn
safety_code: 28-36/37
포장분류: II
위험 등급: 3/6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 3 - Flammable liquids
유해 물질 데이터: 592-51-8(Hazardous Substances Data)

화학 및 산업

용도 및 제조

Uses · 2건

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

UNISOLATED CHEM INT IN PRODN OF ADIPONITRILE

U.S. Exports · 2건

(1979) No Data

(1981) No Data

U.S. Imports · 2건

(1979) No Data

(1981) No Data

U.S. Production · 3건

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

응용 분야 · 2건

용도4-Pentenenitrile may be used to synthesize 4-pentenylamine.

일반 설명4-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.