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

• ChemBase ID: 235862
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: [N+](=O)(c1c(cc(cc1)CC#N)OC)[O-]
• Canonical SMILES: N#CCc1ccc(c(c1)OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c1-14-9-6-7(4-5-10)2-3-8(9)11(12)13/h2-3,6H,4H2,1H3
• InChIKey: IDPPRCQJYOEPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13192129
• PubChem SID: 164291772
• PubChem CID: 13629317

CALCULATED PROPERTIES

• Acid pKa: 12.963602
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4512559
• LogD (pH = 7.4): 1.4512547
• Log P: 1.4512559
• Molar Refractivity: 50.1328 cm^3
• Polarizability: 18.294514 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%