ethyl 2-cyano-2-(2-nitrophenyl)acetate

• ChemBase ID: 168485
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1ccc(c(c1)C(C(=O)OCC)C#N)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C(c1ccccc1[N+](=O)[O-])C#N
• InChI: InChI=1S/C11H10N2O4/c1-2-17-11(14)9(7-12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2H2,1H3
• InChIKey: JUGQARWTQZEZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(2-nitrophenyl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(2-nitrophenyl)acetate
• Synonyms: α-Cyano-2-nitro-benzeneacetic Acid Ethyl Ester; Cyano(2-nitrophenyl)acetic Acid Ethyl Ester; Ethyl Cyano(2-nitrophenyl)acetate; Ethyl Cyano(2-nitrophenyl)acetate

Database IDs

• CAS Number: 65548-02-9
• PubChem SID: 162262617
• PubChem CID: 2752633

CALCULATED PROPERTIES

• Acid pKa: 15.977345
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.846308
• LogD (pH = 7.4): 1.846308
• Log P: 1.846308
• Molar Refractivity: 59.479 cm^3
• Polarizability: 22.093561 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Low Melting Orange Solid
• Melting Point: 36-38°C

Safety Information

• Storage Condition: Refrigerator