(5-bromopyridin-2-yl)methanol

• ChemBase ID: 15931
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(ccc(cn1)Br)CO
• Canonical SMILES: OCc1ccc(cn1)Br
• InChI: InChI=1S/C6H6BrNO/c7-5-1-2-6(4-9)8-3-5/h1-3,9H,4H2
• InChIKey: RUCZFWMEACWFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromopyridin-2-yl)methanol
• IUPAC Traditional name: (5-bromopyridin-2-yl)methanol
• Synonyms: 5-Bromo-2-(hydroxymethyl)pyridine; 5-Bromo-2-hydroxymethylpyridine; 5-Bromo-2-pyridinemethanol; (5-Bromopyridin-2-yl)methanol; (5-bromopyrid-2-yl)methanol; (5-bromopyridin-2-yl)methanol

Database IDs

• CAS Number: 88139-91-7
• MDL Number: MFCD04035597
• PubChem SID: 160979238
• PubChem CID: 5200169

CALCULATED PROPERTIES

• Acid pKa: 14.18654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8371349
• LogD (pH = 7.4): 0.8384315
• Log P: 0.83844817
• Molar Refractivity: 37.8176 cm^3
• Polarizability: 14.796918 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62°C
• Hydrophobicity(logP): 0.554

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%