1-(4-chlorophenyl)-3,3-dimethylbutan-2-one

• ChemBase ID: 796232
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: C(C(=O)C(C)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C(C)(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClO/c1-12(2,3)11(14)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
• InChIKey: OGJSXKLSNLMPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3,3-dimethylbutan-2-one
• Synonyms: 1-(4-chlorophenyl)-3,3-dimethylbutan-2-one

Database IDs

• CAS Number: 39489-86-6

CALCULATED PROPERTIES

• Acid pKa: 15.202717
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3442006
• LogD (pH = 7.4): 4.3442006
• Log P: 4.3442006
• Molar Refractivity: 59.4239 cm^3
• Polarizability: 23.306032 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%