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

• ChemBase ID: 797764
• Molecular Formular: C13H17ClO
• Molecular Mass: 224.72648
• Monoisotopic Mass: 224.09679284
• SMILES: C(CC(=O)C(C)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C(C)(C)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
• InChIKey: ILQGIJDYSLHIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4,4-dimethylpentan-3-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-4,4-dimethylpentan-3-one
• Synonyms: 1-(4-Chloro-phenyl)-4,4-dimethyl-pentan-3-one

Database IDs

• CAS Number: 66346-01-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7887692
• LogD (pH = 7.4): 4.7887692
• Log P: 4.7887692
• Molar Refractivity: 64.0249 cm^3
• Polarizability: 25.149662 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%