2-{4-[hydroxy(phenyl)methyl]phenyl}-2-phenylacetonitrile

• ChemBase ID: 41821
• Molecular Formular: C21H17NO
• Molecular Mass: 299.36578
• Monoisotopic Mass: 299.13101417
• SMILES: C(c1ccc(C(c2ccccc2)O)cc1)(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1ccccc1)c1ccc(cc1)C(c1ccccc1)O
• InChI: InChI=1S/C21H17NO/c22-15-20(16-7-3-1-4-8-16)17-11-13-19(14-12-17)21(23)18-9-5-2-6-10-18/h1-14,20-21,23H
• InChIKey: PNIWDAPCEDFZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[hydroxy(phenyl)methyl]phenyl}-2-phenylacetonitrile
• IUPAC Traditional name: 2-{4-[hydroxy(phenyl)methyl]phenyl}-2-phenylacetonitrile
• Synonyms: 2-{4-[Hydroxy(phenyl)methyl]phenyl}-2-phenylacetonitrile

Database IDs

• CAS Number: 338791-84-7
• MDL Number: MFCD00231982
• PubChem SID: 162046584
• PubChem CID: 2764122

CALCULATED PROPERTIES

• Acid pKa: 13.251541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3626237
• LogD (pH = 7.4): 4.362623
• Log P: 4.3626237
• Molar Refractivity: 92.1131 cm^3
• Polarizability: 35.542072 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%