2-bromo-5-chloropyridin-3-ol

• ChemBase ID: 246986
• Molecular Formular: C5H3BrClNO
• Molecular Mass: 208.44042
• Monoisotopic Mass: 206.9086534
• SMILES: n1c(c(cc(c1)Cl)O)Br
• Canonical SMILES: Clc1cnc(c(c1)O)Br
• InChI: InChI=1S/C5H3BrClNO/c6-5-4(9)1-3(7)2-8-5/h1-2,9H
• InChIKey: CXEWQBDKAZUKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloropyridin-3-ol
• IUPAC Traditional name: 2-bromo-5-chloropyridin-3-ol
• Synonyms: 2-bromo-5-chloropyridin-3-ol; 2-BROMO-3-HYDROXY-5-CHLOROPYRIDINE

Database IDs

• CAS Number: 127561-70-0
• MDL Number: MFCD09835245
• PubChem SID: 164302896
• PubChem CID: 14740053

CALCULATED PROPERTIES

• Acid pKa: 6.5909348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9972558
• LogD (pH = 7.4): 1.217846
• Log P: 2.0303273
• Molar Refractivity: 39.1518 cm^3
• Polarizability: 15.068752 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.402

Product Information

• Purity: 95%; 97%