5-methyl-2-nitrobenzonitrile

• ChemBase ID: 68890
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C(#N)c1c(ccc(c1)C)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,1H3
• InChIKey: USQNWFKYQFQGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-nitrobenzonitrile
• IUPAC Traditional name: 5-methyl-2-nitrobenzonitrile
• Synonyms: 5-Methyl-2-nitrobenzonitrile

Database IDs

• CAS Number: 64113-86-6
• MDL Number: MFCD00267507
• PubChem SID: 162034620
• PubChem CID: 560743

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: 43.1413 cm^3
• Polarizability: 15.815407 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%