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

• ChemBase ID: 44545
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1c(ccc(c1N)N(C)C)[N+](=O)[O-]
• Canonical SMILES: CN(c1ccc(cc1N)[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O2/c1-10(2)8-4-3-6(11(12)13)5-7(8)9/h3-5H,9H2,1-2H3
• InChIKey: ADPVQLSOQDWABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-nitrobenzene-1,2-diamine
• Synonyms: N~1~,N~1~-dimethyl-4-nitro-1,2-benzenediamine

Database IDs

• CAS Number: 5367-52-2
• MDL Number: MFCD11553075
• PubChem SID: 162049308
• PubChem CID: 5251547

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1922371
• LogD (pH = 7.4): 1.1923466
• Log P: 1.1923479
• Molar Refractivity: 52.5117 cm^3
• Polarizability: 18.180132 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%