1-(4-chlorophenyl)-3-methylbutan-2-one

• ChemBase ID: 269722
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: C(=O)(Cc1ccc(Cl)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H13ClO/c1-8(2)11(13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: AMBVFARIMNOUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11935569
• PubChem SID: 164325632
• PubChem CID: 12415806

CALCULATED PROPERTIES

• Acid pKa: 15.33643
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7881863
• LogD (pH = 7.4): 3.7881863
• Log P: 3.7881863
• Molar Refractivity: 54.9229 cm^3
• Polarizability: 21.464092 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.981

Product Information

• Purity: 95%