3-bromopyridin-2-ol

• ChemBase ID: 88257
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: n1c(c(ccc1)Br)O
• Canonical SMILES: Brc1cccnc1O
• InChI: InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)
• InChIKey: YDUGVOUXNSWQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridin-2-ol
• IUPAC Traditional name: 3-bromopyridin-2-ol
• Synonyms: 3-Bromo-2-pyridinol; 3-Bromo-2(1H)-pyridone; 3-Bromo-2(1H)-pyridinone; 3-Bromo-2-hydroxypyridine; 3-Bromopyridin-2-ol; 3-Bromo-2-hydroxypyridine; 3-Bromo-pyridin-2-ol; 3-Bromopyridin-2-ol; 3-溴-2(1H)-吡啶酮; 3-溴-2-羟基吡啶

Database IDs

• CAS Number: 13466-43-8
• EC Number: 000-000-0
• MDL Number: MFCD03411569
• Beilstein Number: 109846
• PubChem SID: 162075240
• PubChem CID: 818549

CALCULATED PROPERTIES

• Acid pKa: 9.881144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8151914
• LogD (pH = 7.4): 1.813805
• Log P: 1.8152182
• Molar Refractivity: 33.8183 cm^3
• Polarizability: 13.006531 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-183 °C; 179-189°C; 185-189°C
• Partition Coefficient: 1.567

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Air Sensitive/Moisture Sensitive/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 686387

Packaging
1 g in glass bottle