ethyl 2-cyano-2-phenylbutanoate

• ChemBase ID: 168483
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C(c1ccccc1)(C(=O)OCC)(CC)C#N
• Canonical SMILES: CCC(c1ccccc1)(C(=O)OCC)C#N
• InChI: InChI=1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
• InChIKey: VCJAUIYSQAXNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-phenylbutanoate
• IUPAC Traditional name: ethyl 2-cyano-2-phenylbutanoate
• Synonyms: 2-Cyano-2-phenyl-butyric Acid Ethyl Ester; α-Cyano-α-ethyl-benzeneacetic Acid Ethyl Ester; NSC 6912; Ethyl Cyanoethylphenylacetate; Ethyl 2-cyano-2-phenylbutanoate

Database IDs

• CAS Number: 718-71-8
• PubChem SID: 162262615
• PubChem CID: 250114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9069068
• LogD (pH = 7.4): 2.9069068
• Log P: 2.9069068
• Molar Refractivity: 61.2563 cm^3
• Polarizability: 23.818779 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellowish Oil

Product Information

• Purity: 95+%