1-(4-chlorophenyl)-2-methylpropan-1-one

• ChemBase ID: 260810
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: C(=O)(c1ccc(cc1)Cl)C(C)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C10H11ClO/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7H,1-2H3
• InChIKey: OITFSBRKAUAGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01696607
• PubChem SID: 164316720
• PubChem CID: 72865

CALCULATED PROPERTIES

• Acid pKa: 17.168377
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3784602
• LogD (pH = 7.4): 3.3784602
• Log P: 3.3784602
• Molar Refractivity: 50.467 cm^3
• Polarizability: 19.609251 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.428

Product Information

• Purity: 95%