4-benzoyl-3-(hydroxymethyl)benzonitrile

• ChemBase ID: 170849
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(ccc(c(c1)CO)C(=O)c1ccccc1)C#N
• Canonical SMILES: OCc1cc(C#N)ccc1C(=O)c1ccccc1
• InChI: InChI=1S/C15H11NO2/c16-9-11-6-7-14(13(8-11)10-17)15(18)12-4-2-1-3-5-12/h1-8,17H,10H2
• InChIKey: HDZCEZABFXPUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 4-benzoyl-3-(hydroxymethyl)benzonitrile
• Synonyms: [(2-Hydroxymethyl-4-cyano)phenyl]phenylmethanone

Database IDs

• PubChem SID: 164226759
• PubChem CID: 71749156

CALCULATED PROPERTIES

• Acid pKa: 14.552812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5213454
• LogD (pH = 7.4): 2.5213451
• Log P: 2.5213454
• Molar Refractivity: 69.171 cm^3
• Polarizability: 26.262693 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Semi-solid

DETAILS

Toronto Research Chemicals - H947880

Used in the preparation of Citalopram impurity.