trans-3-Chloroacrylic acid

HCID 638124

基本情報

CAS: 2345-61-1
標準SMILES: O=C(O)/C=C/Cl
InChIKey: MHMUCYJKZUZMNJ-OWOJBTEDSA-N
分子式: C3H3ClO2
平均分子量: 106.51 g/mol
単同位体質量: 105.98215702

概要

3-chloroacrylic acid is a chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. It is a monocarboxylic acid and a chlorocarboxylic acid. It is functionally related to an acrylic acid. It is a conjugate acid of a 3-chloroacrylate.

名称と識別子

優先名称: trans-3-Chloroacrylic acid
IUPAC: (E)-3-chloroprop-2-enoic acid

名称と別名

trans-3-Chloroacrylic acid2-Propenoic acid, 3-chloro-, (E)-trans-3-Chloropropenoic acid(2E)-3-Chloro-2-propenoic acid(E)-3-Chloro-2-propenoic acidAcrylic acid, 3-chloro-, trans-Acrylic acid, 3-chloro-, (E)-trans-beta-Chloroacrylic acidCCRIS 3546EINECS 219-070-0NSC 520953BRN 1720279

名称をさらに表示

DTXSID4010309074-02-00-01481 (Beilstein Handbook Reference)RefChem:898793DTXCID909116362-Propenoic acid, 3-chloro-, (E)-(9CI)219-070-02345-61-1(E)-3-Chloroacrylic acid

データベース識別子

CAS: 2345-61-1、26952-44-3、625-40-1
PubChem CID: 638124
DTXSID: DTXSID401030907
ChEBI: CHEBI:19982
EC Number: 219-070-0
Nikkaji: J1.684E、J1.807D

物性

構造計算による物性

XLogP: 0.7
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 76.9

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (98.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 73 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.