6-chloro-3-nitropyridin-2-ol

• ChemBase ID: 51074
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1(c(ccc(n1)Cl)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1O)Cl
• InChI: InChI=1S/C5H3ClN2O3/c6-4-2-1-3(8(10)11)5(9)7-4/h1-2H,(H,7,9)
• InChIKey: SCGNWULOSYKTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-nitropyridin-2-ol
• IUPAC Traditional name: 6-chloro-3-nitropyridin-2-ol
• Synonyms: 6-chloro-3-nitropyridin-2-ol; 6-Chloro-2-hydroxy-3-nitropyridine

Database IDs

• CAS Number: 92138-35-7
• MDL Number: MFCD05261002
• PubChem SID: 162055837
• PubChem CID: 2328516

CALCULATED PROPERTIES

• Acid pKa: 7.964067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8092092
• LogD (pH = 7.4): 1.7080246
• Log P: 1.8106717
• Molar Refractivity: 38.3821 cm^3
• Polarizability: 14.093301 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.71

Safety Information

• Storage Warning: IRRITANT, TOXIC
• TSCA Listed: false

Product Information

• Purity: 95%; 98%