2-chloro-1-phenylpropan-1-one

• ChemBase ID: 252422
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: C(=O)(c1ccccc1)C(Cl)C
• Canonical SMILES: CC(C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C9H9ClO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: AXCPQHPNAZONTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-phenylpropan-1-one
• IUPAC Traditional name: 2-chloro-1-phenylpropan-1-one
• Synonyms: 2-chloro-1-phenylpropan-1-one

Database IDs

• CAS Number: 6084-17-9
• MDL Number: MFCD03844782
• PubChem SID: 164308332
• PubChem CID: 221281

CALCULATED PROPERTIES

• Acid pKa: 15.747865
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6370013
• LogD (pH = 7.4): 2.6370013
• Log P: 2.6370013
• Molar Refractivity: 45.7079 cm^3
• Polarizability: 17.721804 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%