methyl 2-cyano-2-(2-nitrophenyl)acetate

• ChemBase ID: 82863
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: [N+](=O)(c1ccccc1C(C(=O)OC)C#N)[O-]
• Canonical SMILES: N#CC(c1ccccc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C10H8N2O4/c1-16-10(13)8(6-11)7-4-2-3-5-9(7)12(14)15/h2-5,8H,1H3
• InChIKey: NSMXJMPKVCIXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113772-13-7
• MDL Number: MFCD00126686
• PubChem SID: 162069982
• PubChem CID: 2779220

CALCULATED PROPERTIES

• Acid pKa: 15.977549
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4895
• LogD (pH = 7.4): 1.4895
• Log P: 1.4895
• Molar Refractivity: 54.7304 cm^3
• Polarizability: 20.272367 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid
• Melting Point: 58-59°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant