3,4-Dimethyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

HCID 348276

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Basic information

CAS: 7499-12-9
Standard SMILES: CC1=CC(=O)C=CC1(C)C(Cl)(Cl)Cl
InChIKey: HDMAZHTXTAAUMK-UHFFFAOYSA-N
Molecular formula: C9H9Cl3O
Average molar mass: 239.5 g/mol
Monoisotopic mass: 237.971898

Names & identifiers

Preferred name: 3,4-Dimethyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
IUPAC: 3,4-dimethyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

Names & synonyms

3,4-dimethyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one7499-12-9NSC407531MLS000554770SCHEMBL9632692CHEMBL1536773DTXSID10324683HMS2304M10STK839511AKOS001600817AKOS037478900NSC-407531

Show more names

SMR0001468873,4-Dimethyl-4-trichloromethyl-cyclohexa-2,5-dienone3,4-dimethyl-4-(trichloromethyl)cyclohexa-2,5-dienone

Database identifiers

CAS: 7499-12-9
PubChem CID: 348276
DTXSID: DTXSID10324683
ChEMBL: CHEMBL1536773

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 298

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