1-chloro-1-phenylpropan-2-one

• ChemBase ID: 232464
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: C(C(=O)C)(c1ccccc1)Cl
• Canonical SMILES: ClC(c1ccccc1)C(=O)C
• InChI: InChI=1S/C9H9ClO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,1H3
• InChIKey: KFPLPFVPPOJDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4773-35-7
• MDL Number: MFCD04614623
• PubChem SID: 164288374
• PubChem CID: 236233

CALCULATED PROPERTIES

• Acid pKa: 14.871552
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.580053
• LogD (pH = 7.4): 2.580053
• Log P: 2.580053
• Molar Refractivity: 45.3059 cm^3
• Polarizability: 17.740343 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%