Epoxysuccinic acid

HCID 86022

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Basic information

CAS: 16533-72-5
Standard SMILES: O=C(O)C1OC1C(=O)O
InChIKey: DCEMCPAKSGRHCN-UHFFFAOYSA-N
Molecular formula: C4H4O5
Average molar mass: 132.07 g/mol
Monoisotopic mass: 132.00587323

Overview

RN given refers to parent cpd with unspecified isomeric designation

Names & identifiers

Preferred name: Epoxysuccinic acid
IUPAC: oxirane-2,3-dicarboxylic acid
English name: cis-Epoxysuccinic acid
Molecular formula: C4H4O5
Molecular weight: 132.07

Names & synonyms

2,3-Oxiranedicarboxylic acidoxirane-2,3-dicarboxylic acid3272-11-5Epoxysuccinic acid2,3-Epoxysuccinic acidDTXSID50901492RefChem:81913DTXCID60197824trans-(+-)-2,3-oxiranedicarboxylic acid221-900-1cis-2,3-Epoxysuccinic acid6311-64-4

Show more names

epoxysuccinicacidcis-Epoxysuccinateicisi-EpoxysuccinicAcicis-Epoxysuccinic acidcis-EpoxysuccinicAcid>cis-Epoxysuccinic acid,97%cis-Epoxysuccinic AcidCIS-2,3-OXIRANEDICARBOXYLIC ACIDCis-oxirane-2,3-dicarboxylic acidcis-Ethyleneoxidedicarboxylic acid

(2R,3R)-(-)-EPOXYSUCCINIC ACIDNSC43234C4H4O5CCRIS 3757Epoxy-succinic acid2,3-Oxiranedicarboxylic acid, cis-EINECS 240-604-3SCHEMBL253521

Database identifiers

CAS: 16533-72-5、3272-11-5、6311-64-4
PubChem CID: 86022
DTXSID: DTXSID50901492
ChEMBL: CHEMBL2008310
EC Number: 221-900-1、228-636-6
Nikkaji: J96.942G

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 87.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 144

Physicochemical properties

Melting point: 148 · 148-149 °C
Boiling point: 467.5 · 467.5±45.0 °C(Predicted)
Density: 1.92 · 1.920±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in Methanol
form: powder to crystal
pka: 1 · pK1:1.93;pK2:3.92 (25°C)
color: White to Almost white
CAS DataBase Reference: 16533 · 16533-72-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: C
Risk Statements: 34 · 34-22
Safety Statements: 45 · 45-36/37/39-26
HS Code: 2910900090 · 2910900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2910900090
risk_code: 34-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C
safety_code: 45-36/37/39-26
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P