4-chloro-5-nitropyridin-2-ol

• ChemBase ID: 90443
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: n1c(cc(c(c1)[N+](=O)[O-])Cl)O
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1Cl)O
• InChI: InChI=1S/C5H3ClN2O3/c6-3-1-5(9)7-2-4(3)8(10)11/h1-2H,(H,7,9)
• InChIKey: VZBXTOUZMQUTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-nitropyridin-2-ol
• IUPAC Traditional name: 4-chloro-5-nitropyridin-2-ol
• Synonyms: 4-Chloro-5-nitropyridin-2-ol; 4-Chloro-2-hydroxy-5-nitropyridine; 4-Chloro-5-nitro-pyridin-2-ol

Database IDs

• CAS Number: 850663-54-6
• MDL Number: MFCD09907963
• PubChem SID: 162077251
• PubChem CID: 42609067

CALCULATED PROPERTIES

• Acid pKa: 8.335564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5898701
• LogD (pH = 7.4): 1.543578
• Log P: 1.5904945
• Molar Refractivity: 37.3208 cm^3
• Polarizability: 14.065086 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%