2-methoxy-2-(4-nitrophenyl)acetonitrile

• ChemBase ID: 286625
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: [N+](=O)(c1ccc(C(C#N)OC)cc1)[O-]
• Canonical SMILES: COC(c1ccc(cc1)[N+](=O)[O-])C#N
• InChI: InChI=1S/C9H8N2O3/c1-14-9(6-10)7-2-4-8(5-3-7)11(12)13/h2-5,9H,1H3
• InChIKey: QNSXWUOFERDYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-(4-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-methoxy-2-(4-nitrophenyl)acetonitrile
• Synonyms: 2-methoxy-2-(4-nitrophenyl)acetonitrile

Database IDs

• MDL Number: MFCD22056509
• PubChem SID: 180672156
• PubChem CID: 22976284

CALCULATED PROPERTIES

• Acid pKa: 14.168246
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5368952
• LogD (pH = 7.4): 1.5368952
• Log P: 1.5368952
• Molar Refractivity: 49.759 cm^3
• Polarizability: 18.30302 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 0.966

Product Information

• Purity: 95%