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

• ChemBase ID: 139132
• Molecular Formular: C8H7Cl3O
• Molecular Mass: 225.49958
• Monoisotopic Mass: 223.95624788
• SMILES: CC1(C=CC(=O)C=C1)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(C1(C)C=CC(=O)C=C1)(Cl)Cl
• InChI: InChI=1S/C8H7Cl3O/c1-7(8(9,10)11)4-2-6(12)3-5-7/h2-5H,1H3
• InChIKey: RCHALGLCCGJUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
• Synonyms: 4-Methyl-4-trichloromethyl-2,5-cyclohexadien-1-one; 4-甲基-4-三氯甲基-2,5-环己二烯酮

Database IDs

• CAS Number: 3274-12-2
• MDL Number: MFCD00001590
• PubChem SID: 162233382
• PubChem CID: 348270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0553944
• LogD (pH = 7.4): 3.0553944
• Log P: 3.0553944
• Molar Refractivity: 54.8946 cm^3
• Polarizability: 19.95622 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H7Cl3O