CAS 591-97-9 Crotyl chloride (HCID 11589)

개요

used as a reagent in organic synthesis

이름 및 식별자

우선 이름: Crotyl chloride
IUPAC: 1-chlorobut-2-ene
현지명: 크로틸클로라이드
영어명: 1-Chloro-2-butene
분자식: C4H7Cl
분자량: 90.55

이름 및 동의어

2-Butene, 1-chloro-591-97-9DTXSID5052258RefChem:431467DTXCID0030829209-739-51-Chloro-2-butene2-Butenyl chlorideCrotyl chlorideG6Y5C34N83gamma-Methallyl chloridegamma-Methylallyl chloride

이름 더 보기

1-클로로-2-뷰텐2-부틴,1-크롤로크로틸클로라이드1-클로로-2-부텐CrotyLCrotylchlorid1-Chlorbut-2-en-Chloro-butylene1-chloro-2-buten2-butenylchloride

Krotylchlorid1-Chlorobut-2-ene2-Buten-1-yl Chloridechloro-2-butenechloromethylpropenemethyallyl chloride4-chloro-2-butene3-methylallyl chloride

데이터베이스 식별자

CAS: 591-97-9
PubChem CID: 11589
DTXSID: DTXSID5052258
EC Number: 209-739-5

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 1
무거운 원자 수: 5
형식 전하: 0
복잡도: 30.6

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Halogenated Aliphatics, Unsaturated

Flammable agents - 3rd degree

SpringerMaterials PropertiesDensity

Vapor Pressure69.0 [mmHg]

Physical Description(E)- and (Z)-forms are liquids; [Merck Index] Clear colorless liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: -65 °C · -65°C
끓는 점: 85 · 85-86 °C(lit.)
밀도: 0.923 g/mL · 0.923 g/mL at 20 °C(lit.)
굴절률: 20 · n20/D 1.430
인화점: -12 °C · -12°C
저장 조건: 0 · 0-6°C
용해도: 20 °C에서 · 물: 20°C에서 용해성14g/L
물리적 상태: 투명한 액체
색상: 무색~연황색
수용성: 999 mg/L · 999mg/L(온도 미표시)
Merck: 14 · 14,2130
BRN: 605304 · 605304
Henry's Law Constant: 9.5 · 9.5×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023)
안정성: 안정적인. 가연성이 높습니다. 강한 산화제와 호환되지 않습니다.
InChI: 1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+
InChIKey: YTKRILODNOEEPX-NSCUHMNNSA-N
SMILES: C\C=C\CCl
NIST: 2 · 2-Butene, 1-chloro-(591-97-9)
EPA: 2 · 2-Butene, 1-chloro- (591-97-9)

화학적 성질

colourless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H225 (57.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 87 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 2-Butene, 1-chloro-

1-Chloro-2-butene: 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 · 1건

An eye and respiratory tract irritant; [Merck Index] Contains 25-30% 3-Chloro-1-butene (CAS# 563-52-0) as residual from manufacture; Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Sigma-Aldrich MSDS] See 3-Chloro-1-butene.

Hazard Classes and Categories · 2건

Flam. Liq. 2 (57.5%)

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

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

Toxicity DataLC50 (rat) = 16,300 mg/m3/4hr

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: EM4264000
ridadr: UN 2924 3/PG 2
HS 번호: 29049090
risk_code: 11-22-34-43
hazard_code: F,C
safety_code: 16-26-36/37/39-45
포장분류: II
위험 등급: 3
F 고인화성물질: 19
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Flam. Liq. 2Skin Corr. 1ASkin Sens. 1
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing Information2-Butene, 1-chloro-: ACTIVE

응용 분야 · 3건

개요1-Chloro-2-butene is a butenylating agent via Grignard and other organometallic reagents, organoborane compounds, other nucleophiles, and organosilane compounds.

용도Crotyl chloride has been used:to investihgate the kinetics of the reactions of atomic chlorine with series of unsaturated aldehydes and ketones at 298K, to probe structure-reactivity relationshipsin the preparation of (E)-crotyltrichlorosilane

일반 설명Crotyl chloride reacts with trichlorosilane in the presence of tertiary amine and copper salts to give the corresponding allyltrichlorosilanes.

제조 방법

pure isomers of 1-Chloro-2-butene can be prepared by chloride displacement of corresponding alcohols via Ph3P in various solvents, and other chlorinating agents.