2-amino-6-nitrophenol

• ChemBase ID: 288481
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: Nc1c(O)c(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1O)N
• InChI: InChI=1S/C6H6N2O3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H,7H2
• InChIKey: AACMNEWXGKOJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-nitrophenol
• IUPAC Traditional name: 2-amino-6-nitrophenol
• Synonyms: 2-Amino-6-nitrophenol

Database IDs

• CAS Number: 603-87-2
• MDL Number: MFCD02751769
• PubChem SID: 180674012
• PubChem CID: 5127291

CALCULATED PROPERTIES

• Acid pKa: 7.5703163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7768635
• LogD (pH = 7.4): 0.5587917
• Log P: 0.7807387
• Molar Refractivity: 39.0598 cm^3
• Polarizability: 14.032235 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%