2-chloro-1-(4-propylphenyl)propan-1-one

• ChemBase ID: 231682
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: C(=O)(c1ccc(cc1)CCC)C(Cl)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C12H15ClO/c1-3-4-10-5-7-11(8-6-10)12(14)9(2)13/h5-9H,3-4H2,1-2H3
• InChIKey: CNXBHEBHRAOFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-propylphenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-propylphenyl)propan-1-one
• Synonyms: 2-Chloro-1-(4-propyl-phenyl)-propan-1-one

Database IDs

• CAS Number: 132560-67-9
• MDL Number: MFCD03988523
• PubChem SID: 164287592
• PubChem CID: 4356795

CALCULATED PROPERTIES

• Acid pKa: 15.873668
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0395603
• LogD (pH = 7.4): 4.0395603
• Log P: 4.0395603
• Molar Refractivity: 59.9511 cm^3
• Polarizability: 23.165535 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.78

Product Information

• Purity: 95%