2-methyl-3-nitrobenzonitrile

• ChemBase ID: 52502
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C(#N)c1c(c(ccc1)[N+](=O)[O-])C
• Canonical SMILES: N#Cc1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,1H3
• InChIKey: FTFQRHBFTRLIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitrobenzonitrile
• IUPAC Traditional name: 2-methyl-3-nitrobenzonitrile
• Synonyms: 2-Methyl-3-nitrobenzonitrile

Database IDs

• CAS Number: 71516-35-3
• MDL Number: MFCD09025714
• PubChem SID: 162057265
• PubChem CID: 12553822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2827475
• LogD (pH = 7.4): 2.2827475
• Log P: 2.2827475
• Molar Refractivity: 44.1455 cm^3
• Polarizability: 15.81421 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false

Product Information

• Purity: 98%