3-bromopyridin-4-ol

• ChemBase ID: 66455
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: c1c(c(ccn1)O)Br
• Canonical SMILES: Oc1ccncc1Br
• InChI: InChI=1S/C5H4BrNO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8)
• InChIKey: JWHZKNRXTDYNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridin-4-ol
• IUPAC Traditional name: 3-bromopyridin-4-ol
• Synonyms: 3-Bromo-4-pyridinol; 3-Bromo-4-hydroxypyridine; 3-Bromo-4-pyridinol; 3-Bromopyridin-4-ol; 3-Bromo-4-hydroxypyridine; 3-溴-4-羟基吡啶

Database IDs

• CAS Number: 36953-41-0
• MDL Number: MFCD01646107
• PubChem SID: 162032193
• PubChem CID: 599549

CALCULATED PROPERTIES

• Acid pKa: 8.691069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2203985
• LogD (pH = 7.4): 1.1995331
• Log P: 1.2207607
• Molar Refractivity: 33.5048 cm^3
• Polarizability: 13.001041 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-230°C; 225-230°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95+%; 97%; 98%