(nitromethyl)benzene

• ChemBase ID: 38385
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: [N+](=O)(Cc1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)Cc1ccccc1
• InChI: InChI=1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: VLZLOWPYUQHHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (nitromethyl)benzene
• IUPAC Traditional name: α-nitrotoluene
• Synonyms: (Nitromethyl)benzene

Database IDs

• CAS Number: 622-42-4
• MDL Number: MFCD00053440
• PubChem SID: 161001692
• PubChem CID: 69321

CALCULATED PROPERTIES

• Acid pKa: 6.915795
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7276669
• LogD (pH = 7.4): 1.1381415
• Log P: 1.7440077
• Molar Refractivity: 37.2002 cm^3
• Polarizability: 14.073803 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/3mm

Safety Information

• Storage Warning: IRRITANT, KEEP COLD, STORED UNDER ARGON
• TSCA Listed: false

Product Information

• Purity: tech