1-N-methyl-4-nitrobenzene-1,2-diamine

• ChemBase ID: 44527
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1c(ccc(c1N)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4,9H,8H2,1H3
• InChIKey: MNIKERWISBANET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methyl-4-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-methyl-4-nitrobenzene-1,2-diamine
• Synonyms: N~1~-Methyl-4-nitro-1,2-benzenediamine; N1-Methyl-4-nitro-1,2-benzenediamine; N1-Methyl-4-nitro-o-phenylenediamine; 2-Methylamino-5-nitroaniline; N'-Methyl-4-nitrophenylene-1,2-diamine

Database IDs

• CAS Number: 41939-61-1
• MDL Number: MFCD00156607
• PubChem SID: 162049290
• PubChem CID: 3420025

CALCULATED PROPERTIES

• Acid pKa: 19.147278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55696285
• LogD (pH = 7.4): 0.5570807
• Log P: 0.5570822
• Molar Refractivity: 48.2769 cm^3
• Polarizability: 16.351671 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Red Powder
• Melting Point: 168-170°C; 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%