3-methyl-2-nitroaniline

• ChemBase ID: 68864
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Nc1c(c(ccc1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1N
• InChI: InChI=1S/C7H8N2O2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,8H2,1H3
• InChIKey: VDCZKCIEXGXCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-nitroaniline
• IUPAC Traditional name: 3-methyl-2-nitroaniline
• Synonyms: 3-Methyl-2-nitroaniline; 3-Amino-2-nitrotoluene; 2-Amino-6-methylnitrobenzene; 3-Methyl-2-nitroaniline 97%

Database IDs

• CAS Number: 601-87-6
• MDL Number: MFCD00074851
• PubChem SID: 162034594
• PubChem CID: 69038

CALCULATED PROPERTIES

• Acid pKa: 15.439744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2477195
• LogD (pH = 7.4): 2.2477252
• Log P: 2.2477255
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 15.121384 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%