1-(4-chlorophenyl)-4-methylpentan-1-one

• ChemBase ID: 263244
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: C(=O)(c1ccc(cc1)Cl)CCC(C)C
• Canonical SMILES: CC(CCC(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H15ClO/c1-9(2)3-8-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
• InChIKey: MOMILWVUQFINQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-methylpentan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-methylpentan-1-one
• Synonyms: 1-(4-chlorophenyl)-4-methylpentan-1-one

Database IDs

• MDL Number: MFCD11105533
• PubChem SID: 164319154
• PubChem CID: 587458

CALCULATED PROPERTIES

• Acid pKa: 16.999653
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.01163
• LogD (pH = 7.4): 4.01163
• Log P: 4.01163
• Molar Refractivity: 59.6431 cm^3
• Polarizability: 23.29225 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.356

Product Information

• Purity: 95%