potassium 2,4,6-trinitrobenzen-1-olate

• ChemBase ID: 129077
• Molecular Formular: C6H2KN3O7
• Molecular Mass: 267.19428
• Monoisotopic Mass: 266.9529811
• SMILES: c1c(cc(c(c1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].[K+]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])[O-].[K+]
• InChI: InChI=1S/C6H3N3O7.K/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;/q;+1/p-1
• InChIKey: RBGOCSKFMWMTRZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,4,6-trinitrobenzen-1-olate
• IUPAC Traditional name: potassium 2,4,6-trinitrobenzenolate
• Synonyms: Potassium 2,4,6-trinitrophenolate; Picric acid, potassium salt; Potassium picrate

Database IDs

• CAS Number: 573-83-1
• PubChem SID: 162223376
• PubChem CID: 68454
• Wikipedia Title: Potassium_picrate

CALCULATED PROPERTIES

• Acid pKa: 1.3459297
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• Molar Refractivity: 60.5633 cm^3
• Polarizability: 16.83166 Å^3
• Polar Surface Area: 160.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C
• Boiling Point: Detonates at 331°C before boiling
• Density: 1.852 g/cm3

Safety Information

• Risk Statements: R1 R3 R25
• Main Hazard: Sensitive Explosive, Toxic