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

• ChemBase ID: 278378
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: C(=O)(c1ccc(cc1)Cl)CC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC(C)(C)C
• InChI: InChI=1S/C12H15ClO/c1-12(2,3)8-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
• InChIKey: USBFSVPPZZVYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03841091
• PubChem SID: 164334288
• PubChem CID: 14498394

CALCULATED PROPERTIES

• Acid pKa: 18.40918
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8671088
• LogD (pH = 7.4): 3.8671088
• Log P: 3.8671088
• Molar Refractivity: 59.5172 cm^3
• Polarizability: 23.292236 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.226

Product Information

• Purity: 95%