3-methyl-5-nitroaniline

• ChemBase ID: 68875
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Nc1cc(cc(c1)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(N)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,8H2,1H3
• InChIKey: DZIJEXQVMORGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitroaniline
• IUPAC Traditional name: 3-methyl-5-nitroaniline
• Synonyms: 3-Methyl-5-nitroaniline

Database IDs

• CAS Number: 618-61-1
• MDL Number: MFCD00082655
• PubChem SID: 162034605
• PubChem CID: 3565037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5975822
• LogD (pH = 7.4): 1.5977236
• Log P: 1.5977254
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 15.117931 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%