[4-(chloromethyl)phenyl](phenyl)methanone

• ChemBase ID: 164309
• Molecular Formular: C14H11ClO
• Molecular Mass: 230.68954
• Monoisotopic Mass: 230.04984265
• SMILES: c1cc(ccc1C(=O)c1ccccc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H11ClO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: PXFOBPPTJQWHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(chloromethyl)phenyl](phenyl)methanone
• IUPAC Traditional name: [4-(chloromethyl)phenyl](phenyl)methanone
• Synonyms: [4-(Chloromethyl)phenyl]phenyl-methanone; p-Benzoylbenzyl Chloride; 4-Chloromethylbenzophenone

Database IDs

• CAS Number: 42728-62-1
• PubChem SID: 162258444
• PubChem CID: 3016376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0198407
• LogD (pH = 7.4): 4.0198407
• Log P: 4.0198407
• Molar Refractivity: 66.5004 cm^3
• Polarizability: 25.63364 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 52°C