6-chloro-5-hydroxypyridine-2-carbaldehyde

• ChemBase ID: 90762
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: n1c(ccc(c1Cl)O)C=O
• Canonical SMILES: O=Cc1ccc(c(n1)Cl)O
• InChI: InChI=1S/C6H4ClNO2/c7-6-5(10)2-1-4(3-9)8-6/h1-3,10H
• InChIKey: KNVHDPIGEREOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-hydroxypyridine-2-carbaldehyde
• IUPAC Traditional name: 6-chloro-5-hydroxypyridine-2-carbaldehyde
• Synonyms: 6-Chloro-5-hydroxypicolinaldehyde; 2-Chloro-6-formyl-3-hydroxypyridine; 6-Chloro-5-hydroxypyridine-2-carboxaldehyde; 6-chloro-5-hydroxypyridine-2-carbaldehyde

Database IDs

• MDL Number: MFCD18257194
• PubChem SID: 162077493
• PubChem CID: 66545164

CALCULATED PROPERTIES

• Acid pKa: 5.3002205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2667713
• LogD (pH = 7.4): 0.15597045
• Log P: 1.6632754
• Molar Refractivity: 37.9469 cm^3
• Polarizability: 13.987601 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: Harmful/Store under Argon

Product Information

• Purity: >95%