3,5-dinitropyridin-2-ol

• ChemBase ID: 92265
• Molecular Formular: C5H3N3O5
• Molecular Mass: 185.09442
• Monoisotopic Mass: 185.00727021
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H3N3O5/c9-5-4(8(12)13)1-3(2-6-5)7(10)11/h1-2H,(H,6,9)
• InChIKey: KSZZJOXNRQKULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitropyridin-2-ol
• IUPAC Traditional name: 3,5-dinitropyridin-2-ol
• Synonyms: 2-Hydroxy-3,5-dinitropyridine; 3,5-Dinitro-2-pyridinol; 2-Hydroxy-3,5-dinitropyridine; 3,5-Dinitro-2-hydroxypyridine; 2-羟基-3,5-二硝基吡啶

Database IDs

• CAS Number: 2980-33-8
• MDL Number: MFCD00464509; MFCD00039716
• Beilstein Number: 196025
• PubChem SID: 162078963; 24879239
• PubChem CID: 76324

CALCULATED PROPERTIES

• Acid pKa: 6.445428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.88079923
• LogD (pH = 7.4): -9.760236E-6
• Log P: 0.926434
• Molar Refractivity: 38.8365 cm^3
• Polarizability: 14.17078 Å^3
• Polar Surface Area: 119.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179 °C(lit.); 176-179°C

Safety Information

• Storage Warning: Irrtiant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H3N3O5

DETAILS

Sigma Aldrich - 551945

Packaging
5, 25 g in glass bottle