2-chloro-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 145255
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1c[n+](c(cc1[N+](=O)[O-])Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc[n+](c(c1)Cl)[O-]
• InChI: InChI=1S/C5H3ClN2O3/c6-5-3-4(8(10)11)1-2-7(5)9/h1-3H
• InChIKey: YSTCMHHKDOVZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2-chloro-4-nitropyridin-1-ium-1-olate
• Synonyms: 2-Chloro-4-nitropyridine N-oxide; 2-Chloro-4-nitropyridine N-oxide; 2-CHLORO-4-NITROPYRIDINE-N-OXIDE; 2-氯-4-硝基吡啶 N-氧化物

Database IDs

• CAS Number: 14432-16-7
• EC Number: 238-404-6
• MDL Number: MFCD00955617
• Beilstein Number: 145697
• PubChem SID: 24878031; 162239463
• PubChem CID: 84433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2720429
• LogD (pH = 7.4): 0.27204296
• Log P: 0.27204296
• Molar Refractivity: 38.3398 cm^3
• Polarizability: 13.977835 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.676836

PROPERTIES

Physical Property

• Melting Point: 151-155 °C(lit.); 152-155°C

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38; 36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3ClN2O3

DETAILS

Sigma Aldrich - 534269

Packaging
5, 25 g in glass bottle