2-bromopyridin-4-ol

• ChemBase ID: 66695
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: c1(cc(ccn1)O)Br
• Canonical SMILES: Oc1ccnc(c1)Br
• InChI: InChI=1S/C5H4BrNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)
• InChIKey: GGXSDQDNOMWAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridin-4-ol
• IUPAC Traditional name: 2-bromopyridin-4-ol
• Synonyms: 2-Bromo-4-hydroxypyridine

Database IDs

• CAS Number: 2867-63-2; 36953-40-9
• MDL Number: MFCD00234040
• PubChem SID: 162032432
• PubChem CID: 2762840

CALCULATED PROPERTIES

• Acid pKa: 9.399149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4262257
• LogD (pH = 7.4): 1.4220328
• Log P: 1.4262828
• Molar Refractivity: 34.347 cm^3
• Polarizability: 13.041259 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%