5-chloro-3-nitropyridin-2-ol

• ChemBase ID: 29725
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])O)Cl
• Canonical SMILES: Clc1cnc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H3ClN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
• InChIKey: QVGQNICXNZMXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-nitropyridin-2-ol
• IUPAC Traditional name: 5-chloro-3-nitropyridin-2-ol
• Synonyms: 5-Chloro-3-nitropyridin-2-ol; 5-Chloro-3-nitro-2-pyridinol; 5-Chloro-2-hydroxy-3-nitropyridine; 5-Chloro-3-nitropyridin-2-ol; 5-Chloro-2-hydroxy-3-nitropyridine 95+%; 5-CHLORO-2-HYDROXY-3-NITROPYRIDINE; 2-羟基-3-硝基-5-氯吡啶; 5-氯-2-羟基-3-硝基吡啶

Database IDs

• CAS Number: 21427-61-2
• EC Number: 000-000-0
• MDL Number: MFCD00114884
• Beilstein Number: 383852
• PubChem SID: 160993032
• PubChem CID: 248048

CALCULATED PROPERTIES

• Acid pKa: 8.178326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5896004
• LogD (pH = 7.4): 1.5248314
• Log P: 1.5904945
• Molar Refractivity: 37.3208 cm^3
• Polarizability: 14.0436535 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230°C; 232-236 °C; 234-236°C dec.
• Hydrophobicity(logP): 0.373

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 679747

Packaging
1 g in glass bottle