2-amino-4,6-dinitrophenol

• ChemBase ID: 121538
• Molecular Formular: C6H5N3O5
• Molecular Mass: 199.121
• Monoisotopic Mass: 199.02292028
• SMILES: c1([N+](=O)[O-])c(c(cc([N+](=O)[O-])c1)N)O
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2
• InChIKey: QXYMVUZOGFVPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dinitrophenol
• IUPAC Systematic name: 2-amino-4,6-dinitrophenol
• IUPAC Traditional name: picramic acid
• Synonyms: Picramic acid; 2-amino-4,6-dinitrophenol

Database IDs

• CAS Number: 96-91-3
• EC Number: 202-544-6
• PubChem SID: 162215891
• PubChem CID: 4921319
• Chemspider ID: 4103087
• Wikipedia Title: Picramic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.91735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.053959593
• LogD (pH = 7.4): -1.1541177
• Log P: 0.7207229
• Molar Refractivity: 47.3887 cm^3
• Polarizability: 16.118172 Å^3
• Polar Surface Area: 137.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown paste
• Melting Point: 169°C
• Boiling Point: 386.3°C
• Flash Point: 187.5°C
• Density: 1.749 g/cm^3

Safety Information

• Risk Statements: 2, 4, 23/24/25
• Safety Statements: 28, 35, 37, 45