methyl 2-benzyl-2-cyano-3-phenylpropanoate

• ChemBase ID: 42630
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1cccc(c1)CC(Cc1ccccc1)(C(=O)OC)C#N
• Canonical SMILES: COC(=O)C(Cc1ccccc1)(Cc1ccccc1)C#N
• InChI: InChI=1S/C18H17NO2/c1-21-17(20)18(14-19,12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
• InChIKey: DIRZLMLPFWIGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-benzyl-2-cyano-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-benzyl-2-cyano-3-phenylpropanoate
• Synonyms: Methyl 2-benzyl-2-cyano-3-phenylpropanoate

Database IDs

• CAS Number: 42550-72-1
• MDL Number: MFCD01314310
• PubChem SID: 162047393
• PubChem CID: 2729817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1284714
• LogD (pH = 7.4): 4.1284714
• Log P: 4.1284714
• Molar Refractivity: 81.2037 cm^3
• Polarizability: 31.583517 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 60 °C; 57-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%