3-(Dichloromethyl)-2,4,4-trichloro-2-butenoic acid

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Basic information

CAS: 97055-37-3
Standard SMILES: O=C(O)C(Cl)=C(C(Cl)Cl)C(Cl)Cl
InChIKey: FAVRSRCRWWCBIQ-UHFFFAOYSA-N
Molecular formula: C5H3Cl5O2
Average molar mass: 272.3 g/mol
Monoisotopic mass: 269.857568

Names & identifiers

Preferred name: 3-(Dichloromethyl)-2,4,4-trichloro-2-butenoic acid
IUPAC: 2,4,4-trichloro-3-(dichloromethyl)but-2-enoic acid

Names & synonyms

3-(Dichloromethyl)-2,4,4-trichloro-2-butenoic acid97055-37-32-BUTENOIC ACID, 3-(DICHLOROMETHYL)-2,4,4-TRICHLORO-CCRIS 14882,4,4-trichloro-3-(dichloromethyl)but-2-enoic acid2,4,4-Trichloro-3-dichloromethylbutenoic acidCHEMBL4683732-Butenoic acid, 2,4,4-trichloro-3-(dichloromethyl)-DTXSID10242691

Database identifiers

CAS: 97055-37-3
PubChem CID: 57164
DTXSID: DTXSID10242691
ChEMBL: CHEMBL468373
Nikkaji: J680.503E

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 200

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Compound notes

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