2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one

• ChemBase ID: 79599
• Molecular Formular: C13H17ClO
• Molecular Mass: 224.72648
• Monoisotopic Mass: 224.09679284
• SMILES: O=C(c1ccc(cc1)CC(C)C)C(Cl)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)C(Cl)C)C
• InChI: InChI=1S/C13H17ClO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3
• InChIKey: GIHSMBINQBEFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
• Synonyms: 2-chloro-1-(4-isobutylphenyl)propan-1-one

Database IDs

• CAS Number: 80336-66-9
• MDL Number: MFCD00100436
• PubChem SID: 162044362
• PubChem CID: 2775240

CALCULATED PROPERTIES

• Acid pKa: 15.869851
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.326579
• LogD (pH = 7.4): 4.326579
• Log P: 4.326579
• Molar Refractivity: 64.4997 cm^3
• Polarizability: 25.00748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true