3-Chloro-1-butene (HCID 11242)

概要

structure in first source

名称と識別子

優先名称: 3-Chloro-1-butene
IUPAC: 3-chlorobut-1-ene
現地名: 3-クロロ-1-ブテン
英語名: 3-Chloro-1-butene
分子式: C4H7Cl
分子量: 90.55

名称と別名

3-CHLORO-1-BUTENE563-52-01-Butene, 3-chloro-alpha-Methallyl chloridealpha-Methylallyl chloridegamma-Chloro-alpha-butylene58S8R4439ONSC-60192DTXSID50870614RefChem:93364DTXCID50818319209-252-8

名称をさらに表示

3-クロロ-1-ブテン1-メチル-2-プロペニルクロリド2-クロロ-3-ブテン3-クロロブタ-1-エンoro-1-butene3-Chlor-1-buten3-chloro-1-buten1-butene,3-chloro-g-Chloro-a-butylenea-Methallyl chloride3-Chloro-1-butene,98%

3-Chlorobut-1-ene1-Methylallyl chloride.alpha.-Methallyl chlorideEINECS 209-252-8.alpha.-Methylallyl chlorideNSC 601922-Chloro-3-buteneUNII-58S8R4439O

データベース識別子

CAS: 563-52-0
PubChem CID: 11242
DTXSID: DTXSID50870614
UNII: 58S8R4439O
EC Number: 209-252-8
Nikkaji: J70.084C

物性

構造計算による物性

XLogP: 1.9
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: 32.6

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Aliphatics, Unsaturated

Vapor Pressure153.0 [mmHg]

Physical DescriptionDL-, D(-)-, and L(+)-forms are liquids; [Merck Index] Clear colorless liquid; [Sigma-Aldrich MSDS] Pungent odor; [Alfa Aesar MSDS]

物理化学的性質

融点: -50 °C · -50 °C
沸点: 62 · 62-65 °C (lit.)
比重(密度): 0.9 g/mL · 0.9 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.419(lit.)
闪点: 4 °F · −4 °F
貯蔵温度: 0 · 0-6°C
溶解性: sol all organic solvents
外見: clear liquid
色: Colorless to Almost colorless
水溶解度: 混和しない
Merck: 2131 · 2131
BRN: 1679232 · 1679232
Henry's Law Constant: 5.6 · 5.6×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3
InChIKey: VZGLVCFVUREVDP-UHFFFAOYSA-N
SMILES: CC(Cl)C=C
CAS データベース: 563 · 563-52-0(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Butene, 3-chloro-(563-52-0)
EPAの化学物質情報: 1 · 1-Butene, 3-chloro- (563-52-0)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (54.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, 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, 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 82 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information3-Chloro-1-butene: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Stabilized with 3% or less sodium carbonate (CAS# 497-19-8); A moderate eye irritant; May cause skin sensitization; [Sigma-Aldrich MSDS] An eye irritant and lachrymator; Toxic by ingestion; Oral LD50 (rat) = 355-405 mg/kg; [Alfa Aesar MSDS] See 3-Chloro-2-methyl-1-propene. Search for (563-52-0[EC/RN Number]) AND (allergic OR sensitizer OR sensitization OR dermatitis): no results; [PubMed]

Hazard Classes and CategoriesFlam. Liq. 2 (54.9%)

毒性情報

Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.

安全データ

F: 8-19
wgk: 2
tsca: TSCA listed
rtecs: EM4261000
ridadr: UN 1993 3/PG 2
hs_code: 29032990
risk_code: 11-43-36/37/38-22
化審法: (2)-117
消防法: 危-4-1-II
hazard_code: F,Xi,Xn
safety_code: 16-36/37-37/39-26
hazard_class: 3.1
packing_group: II
Hazard Classifications: Flam. Liq. 2Skin 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 Information1-Butene, 3-chloro-: ACTIVE

応用分野

使用3-Chloro-1-butene is used as a alkylating agent and organometallic precursor useful for introduction of 2-buten-1-yl (crotyl) and 1-buten-3- yl moieties).

調製方法

製造方法3-Chloro-1-butene is prepared from 1-buten-3-ol using PCl3/py, SOCl2/HMPA, Ph3P/CCl4, Ph3P/CCl3COCCl, Me2CC(Cl)NMe or PO(OPh)2Cl/LiCl; from 2-buten-1-ol using SOCl2/FeCl3.