CAS 2345-61-1 trans-3-Chloroacrylic acid (HCID 638124)

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Basic information

CAS: 2345-61-1
Standard SMILES: O=C(O)/C=C/Cl
InChIKey: MHMUCYJKZUZMNJ-OWOJBTEDSA-N
Molecular formula: C3H3ClO2
Average molar mass: 106.51 g/mol
Monoisotopic mass: 105.98215702

Overview

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.

Names & identifiers

Preferred name: trans-3-Chloroacrylic acid
IUPAC: (E)-3-chloroprop-2-enoic acid

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 76.9

Experimental & physicochemical properties

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

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Safety & regulation

GHS classification

GHS Classification · 4 items

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.