trans-3-Chloroacrylic acid

HCID 638124

기본 정보

CAS: 2345-61-1
표준 SMILES: O=C(O)/C=C/Cl
InChIKey: MHMUCYJKZUZMNJ-OWOJBTEDSA-N
분자식: C3H3ClO2
평균 분자량: 106.51 g/mol
단동위원소 질량: 105.98215702

개요

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.

이름 및 식별자

우선 이름: trans-3-Chloroacrylic acid
IUPAC: (E)-3-chloroprop-2-enoic acid

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 6
형식 전하: 0
복잡도: 76.9

실험 및 물리화학적 성질

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

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

안전 및 규제

GHS 분류

GHS Classification · 4건

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.