(4-bromopyridin-2-yl)methanol

• ChemBase ID: 63531
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(ccnc(c1)CO)Br
• Canonical SMILES: OCc1cc(Br)ccn1
• InChI: InChI=1S/C6H6BrNO/c7-5-1-2-8-6(3-5)4-9/h1-3,9H,4H2
• InChIKey: MHVUUSQGWMQSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromopyridin-2-yl)methanol
• IUPAC Traditional name: (4-bromopyridin-2-yl)methanol
• Synonyms: (4-Bromo-2-pyridyl)methanol; 4-BROMO-2-PYRIDINEMETHANOL; (4-Bromopyridin-2-yl)methanol

Database IDs

• CAS Number: 131747-45-0
• MDL Number: MFCD09800557
• PubChem SID: 162029270
• PubChem CID: 14761462

CALCULATED PROPERTIES

• Acid pKa: 14.123339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8331379
• LogD (pH = 7.4): 0.83838075
• Log P: 0.83844817
• Molar Refractivity: 37.8176 cm^3
• Polarizability: 14.7928095 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%