sodium 2-amino-4,6-dinitrobenzen-1-olate

• ChemBase ID: 104525
• Molecular Formular: C6H4N3NaO5
• Molecular Mass: 221.10283
• Monoisotopic Mass: 221.00486452
• SMILES: [Na+].Nc1c([O-])c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])[O-].[Na+]
• InChI: InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;/q;+1/p-1
• InChIKey: UENNEPPWFZYINW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-4,6-dinitrobenzen-1-olate
• IUPAC Traditional name: potassium 2-amino-4,6-dinitrobenzenolate
• Synonyms: Sdoium Picramate Wet; PICRAMIC ACID SODIUM SALT

Database IDs

• CAS Number: 831-52-7
• EC Number: 212-603-8
• PubChem SID: 162091881
• PubChem CID: 5362461

CALCULATED PROPERTIES

• Acid pKa: 4.91735
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.053959593
• LogD (pH = 7.4): -1.1541177
• Log P: 0.7207229
• Molar Refractivity: 57.939 cm^3
• Polarizability: 15.861321 Å^3
• Polar Surface Area: 140.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 98.8°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: TJ7850000
• European Hazard Symbols: Flammable (F)
• UN Number: 1349
• Hazard Class: 4.1
• Packing Group: I
• Risk Statements: R:10
• Safety Statements: S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 4.1A
• Emergency Response Guidebook(ERG) Number: 113

Product Information

• Purity: ≥85%

DETAILS

MP Biomedicals - 02156253

Sodium Salt
Hydrate
Purity: >85%
Dark red crystals.
Contains 20-40% water.