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

概要

used as a reagent in organic synthesis

名称と識別子

優先名称: Crotyl chloride
IUPAC: 1-chlorobut-2-ene
現地名: クロチルクロリド (cis-, trans-混合物) (約25%3-クロロ-1-ブテン含む)
英語名: 1-Chloro-2-butene
分子式: C4H7Cl
分子量: 90.55

名称と別名

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

名称をさらに表示

クロチルクロリド (cis-, trans-混合物)クロチルクロリド (cis-, trans-混合物) (約25%3-クロロ-1-ブテン含む)塩化クロチル1-クロロ-2-ブテン4-クロロ-2-ブテン2-ブテニルクロリドクロチルクロリド (ミックス)クロチルクロリド (cis-, trans-混合物) (≦38% 3-クロロ-1-ブテン含む)1-クロロ-2-ブテン (cis-, trans-混合物)1-クロロ-2-ブテン (cis-, trans-混合物) (≦38% 3-クロロ-1-ブテン含む)2-ブテン-1-イルクロリド (cis-, trans-混合物)2-ブテン-1-イルクロリド (cis-, trans-混合物) (≦38% 3-クロロ-1-ブテン含む)CrotyLCrotylchlorid1-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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.7
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 1
重原子数: 5
形式電荷: 0
複雑度: 30.6

実験および物理化学的性質

Chemical Classes · 2 件

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]

物理化学的性質

融点: -65 °C · -65°C
沸点: 85 · 85-86 °C(lit.)
比重(密度): 0.923 g/mL · 0.923 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.430
闪点: -12 °C · -12°C
貯蔵温度: 0 · 0-6°C
溶解性: 20 ℃で可溶14g/L · 水：20℃で可溶14g/L
外見: clear liquid
色: Colorless to Light yellow
水溶解度: 999 mg/L · 999mg/L(温度表記なし)
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)
安定性: 安定。とても燃えやすい。強力な酸化剤とは相容れない。
InChI: 1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+
InChIKey: YTKRILODNOEEPX-NSCUHMNNSA-N
SMILES: C\C=C\CCl
CAS データベース: 591 · 591-97-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Butene, 1-chloro-(591-97-9)
EPAの化学物質情報: 2 · 2-Butene, 1-chloro- (591-97-9)

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

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.

危険有害性情報

Regulatory Information · 3 件

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 · 1 件

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 · 2 件

Flam. Liq. 2 (57.5%)

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

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

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

安全データ

F: 19
wgk: 2
tsca: TSCA listed
rtecs: EM4264000
ridadr: UN 2924 3/PG 2
hs_code: 29049090
risk_code: 11-22-34-43
化審法: (2)-117
消防法: 危-4-1-II
hazard_code: F,C
safety_code: 16-26-36/37/39-45
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Flam. Liq. 2Skin Corr. 1ASkin Sens. 1
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

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

応用分野 · 3 件

説明1-Chloro-2-butene is a butenylating agent via Grignard and other organometallic reagents, organoborane compounds, other nucleophiles, and organosilane compounds.

使用Crotyl 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

一般的な説明Crotyl chloride reacts with trichlorosilane in the presence of tertiary amine and copper salts to give the corresponding allyltrichlorosilanes.

調製方法

製造方法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.