1-chloro-3-phenylpropan-2-one

• ChemBase ID: 251931
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O=C(Cc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)Cc1ccccc1
• InChI: InChI=1S/C9H9ClO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: NIOHSOXYJMSVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-phenylpropan-2-one
• IUPAC Traditional name: 1-chloro-3-phenylpropan-2-one
• Synonyms: 1-chloro-3-phenylacetone

Database IDs

• CAS Number: 937-38-2
• MDL Number: MFCD08444188
• PubChem SID: 164307841
• PubChem CID: 236349

CALCULATED PROPERTIES

• Acid pKa: 14.672564
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4779634
• LogD (pH = 7.4): 2.4779634
• Log P: 2.4779634
• Molar Refractivity: 45.6699 cm^3
• Polarizability: 17.740513 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.543

Product Information

• Purity: 95%