2-(4-methoxy-3-nitrophenyl)acetonitrile

• ChemBase ID: 269496
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: [N+](=O)(c1c(ccc(c1)CC#N)OC)[O-]
• Canonical SMILES: N#CCc1ccc(c(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C9H8N2O3/c1-14-9-3-2-7(4-5-10)6-8(9)11(12)13/h2-3,6H,4H2,1H3
• InChIKey: JKDVPWJWKGREOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-methoxy-3-nitrophenyl)acetonitrile
• Synonyms: 2-(4-methoxy-3-nitrophenyl)acetonitrile

Database IDs

• MDL Number: MFCD11118823
• PubChem SID: 164325406
• PubChem CID: 12215207

CALCULATED PROPERTIES

• Acid pKa: 12.491877
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4512558
• LogD (pH = 7.4): 1.4512523
• Log P: 1.4512559
• Molar Refractivity: 50.1328 cm^3
• Polarizability: 18.294535 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%