(Z)-2-Chloro-3-(chloromethyl)-4-oxobutenoic acid

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Basic information

CAS: 215226-70-3
Standard SMILES: O=C/C(CCl)=C(/Cl)C(=O)O
InChIKey: UUBBGANXRQGQBM-ONEGZZNKSA-N
Molecular formula: C5H4Cl2O3
Average molar mass: 182.99 g/mol
Monoisotopic mass: 181.9537494

Names & identifiers

Preferred name: (Z)-2-Chloro-3-(chloromethyl)-4-oxobutenoic acid
IUPAC: (Z)-2-chloro-3-(chloromethyl)-4-oxobut-2-enoic acid

Names & synonyms

(Z)-2-Chloro-3-(chloromethyl)-4-oxobutenoic acid215226-70-3CCRIS 8234CHEMBL4683752-Butenoic acid, 2-chloro-3-(chloromethyl)-4-oxo-, (2Z)-DTXSID101030746(2Z)-2-CHLORO-3-(CHLOROMETHYL)-4-OXO-2-BUTENOIC ACID

Database identifiers

CAS: 215226-70-3
PubChem CID: 3036731
DTXSID: DTXSID101030746
ChEMBL: CHEMBL468375
Nikkaji: J992.670D

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 185

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Compound notes

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