5-bromopyridin-2-ol

• ChemBase ID: 23890
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: c1(cnc(cc1)O)Br
• Canonical SMILES: Oc1ccc(cn1)Br
• InChI: InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
• InChIKey: NDMZZQRNZFWMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridin-2-ol
• IUPAC Traditional name: 5-bromopyridin-2-ol
• Synonyms: 5-Bromo-2-pyridinol; 5-Bromo-2(1H)-pyridone; 5-Bromo-2-hydroxypyridine; 5-Bromopyridin-2-ol; 5-Bromo-2-hydroxypyridine; 5-Bromo-2-hydroxypyridine; 5-溴吡啶-2-醇; 5-溴-2-羟基吡啶

Database IDs

• CAS Number: 13466-38-1
• MDL Number: MFCD00234042
• Beilstein Number: 108751
• PubChem SID: 160987197
• PubChem CID: 599528

CALCULATED PROPERTIES

• Acid pKa: 10.7825165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8152103
• LogD (pH = 7.4): 1.8150403
• Log P: 1.8152182
• Molar Refractivity: 33.8183 cm^3
• Polarizability: 12.999668 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C; 174-178 °C; 178-182°C; 180-183°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4BrNO