ethyl 2,3-dicyano-3-phenylpropanoate

• ChemBase ID: 254812
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(C(C#N)c1ccccc1)(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C(C(c1ccccc1)C#N)C#N
• InChI: InChI=1S/C13H12N2O2/c1-2-17-13(16)12(9-15)11(8-14)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3
• InChIKey: AJIQVNWYQUEXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dicyano-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2,3-dicyano-3-phenylpropanoate
• Synonyms: ethyl 2,3-dicyano-3-phenylpropanoate

Database IDs

• MDL Number: MFCD00134792
• PubChem SID: 164310722
• PubChem CID: 232334

CALCULATED PROPERTIES

• Acid pKa: 5.6849365
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6498873
• LogD (pH = 7.4): 0.34729204
• Log P: 1.631586
• Molar Refractivity: 61.9745 cm^3
• Polarizability: 23.675726 Å^3
• Polar Surface Area: 73.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%