(2-bromopyridin-3-yl)methanol

• ChemBase ID: 180152
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(c(CO)cccn1)Br
• Canonical SMILES: OCc1cccnc1Br
• InChI: InChI=1S/C6H6BrNO/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2
• InChIKey: QIQZUABMLGJKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromopyridin-3-yl)methanol
• IUPAC Traditional name: (2-bromopyridin-3-yl)methanol
• Synonyms: 2-Bromo-3-pyridinemethanol; 2-Bromo-3-hydroxymethylpyridine; 2-Bromo-3-pyridinemethanol; 2-溴-3-吡啶甲醇

Database IDs

• CAS Number: 131747-54-1
• MDL Number: MFCD08276300
• PubChem SID: 164236062
• PubChem CID: 14761460

CALCULATED PROPERTIES

• Acid pKa: 14.455381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96248156
• LogD (pH = 7.4): 0.962498
• Log P: 0.96249825
• Molar Refractivity: 39.182 cm^3
• Polarizability: 14.8443575 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%