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

• ChemBase ID: 238791
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: [N+](=O)(c1c(cc(cc1)CC#N)C)[O-]
• Canonical SMILES: N#CCc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O2/c1-7-6-8(4-5-10)2-3-9(7)11(12)13/h2-3,6H,4H2,1H3
• InChIKey: TZKDDKCXHPQTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18291976
• PubChem SID: 164294701
• PubChem CID: 14147337

CALCULATED PROPERTIES

• Acid pKa: 13.512819
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1223485
• LogD (pH = 7.4): 2.1223483
• Log P: 2.1223485
• Molar Refractivity: 48.7108 cm^3
• Polarizability: 17.499397 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%