4-bromopyridin-3-ol

• ChemBase ID: 66748
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: c1c(c(ccn1)Br)O
• Canonical SMILES: Oc1cnccc1Br
• InChI: InChI=1S/C5H4BrNO/c6-4-1-2-7-3-5(4)8/h1-3,8H
• InChIKey: YCVSFCXUHPVAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridin-3-ol
• IUPAC Traditional name: 4-bromopyridin-3-ol
• Synonyms: 4-Bromo-3-pyridinol; 4-Bromo-3-hydroxypyridine

Database IDs

• CAS Number: 161417-28-3
• MDL Number: MFCD03093021
• PubChem SID: 162032484
• PubChem CID: 2762429

CALCULATED PROPERTIES

• Acid pKa: 7.3164124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1964902
• LogD (pH = 7.4): 0.886609
• Log P: 1.2207607
• Molar Refractivity: 33.5048 cm^3
• Polarizability: 13.000024 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform (Sparingly); Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 134-136°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%