dicyano(phenyl)methyl benzoate

• ChemBase ID: 138767
• Molecular Formular: C16H10N2O2
• Molecular Mass: 262.2628
• Monoisotopic Mass: 262.07422757
• SMILES: c1ccc(cc1)C(=O)OC(C#N)(C#N)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)(OC(=O)c1ccccc1)C#N
• InChI: InChI=1S/C16H10N2O2/c17-11-16(12-18,14-9-5-2-6-10-14)20-15(19)13-7-3-1-4-8-13/h1-10H
• InChIKey: ZVSMJEBFSMHOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyano(phenyl)methyl benzoate
• IUPAC Traditional name: dicyano(phenyl)methyl benzoate
• Synonyms: α,α-Dicyanobenzyl benzoate; 2-Benzoyloxy-2-phenylmalononitrile; α,α-二氰基苄基苯甲酸酯; 2-苯甲酰氧基-2-苯基丙二腈

Database IDs

• CAS Number: 5467-94-7
• MDL Number: MFCD00001843
• PubChem SID: 162233018
• PubChem CID: 79600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3653529
• LogD (pH = 7.4): 3.3653529
• Log P: 3.3653529
• Molar Refractivity: 72.6839 cm^3
• Polarizability: 27.699041 Å^3
• Polar Surface Area: 73.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H10N2O2