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

• ChemBase ID: 803946
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C(C#N)c1cc(c(cc1)C)[N+](=O)[O-]
• Canonical SMILES: N#CCc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H8N2O2/c1-7-2-3-8(4-5-10)6-9(7)11(12)13/h2-3,6H,4H2,1H3
• InChIKey: KNWVEVVMAVLJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82613-51-2

CALCULATED PROPERTIES

• Acid pKa: 12.514809
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1223485
• LogD (pH = 7.4): 2.1223452
• Log P: 2.1223485
• Molar Refractivity: 47.7066 cm^3
• Polarizability: 17.49941 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%