4-(4-chlorobenzoyl)-3-(hydroxymethyl)benzonitrile

• ChemBase ID: 170787
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: c1c(ccc(c1CO)C(=O)c1ccc(cc1)Cl)C#N
• Canonical SMILES: OCc1cc(C#N)ccc1C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10ClNO2/c16-13-4-2-11(3-5-13)15(19)14-6-1-10(8-17)7-12(14)9-18/h1-7,18H,9H2
• InChIKey: COCJUZNVDCSTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzoyl)-3-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 4-(4-chlorobenzoyl)-3-(hydroxymethyl)benzonitrile
• Synonyms: 4-(4-Chlorobenzoyl)-3-(hydroxymethyl)benzonitrile; 2-Hydroxymethyl-4-cyano-4'-chloro-benzophenone

Database IDs

• CAS Number: 1076198-25-8
• PubChem SID: 164226697
• PubChem CID: 29981701

CALCULATED PROPERTIES

• Acid pKa: 14.552819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.12539
• LogD (pH = 7.4): 3.1253898
• Log P: 3.12539
• Molar Refractivity: 73.9758 cm^3
• Polarizability: 28.130491 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true