3-bromopyridin-1-ium-1-olate

• ChemBase ID: 78550
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: [n+]1(cc(ccc1)Br)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)Br
• InChI: InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H
• InChIKey: YUIBFWHMRBJHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridin-1-ium-1-olate
• IUPAC Traditional name: 3-bromopyridin-1-ium-1-olate
• Synonyms: 4-Bromopyridine 1-Oxide; 4-Bromopyridine Oxide; NSC 111282; 4-Bromopyridine N-Oxide; 3-Bromopyridine 1-oxide; 3-Bromopyridine Oxide; 3-Bromopyridine N-Oxide; 3-Bromopyridine N-oxide 97+%; 3-Bromopyridine N-oxide; 3-溴吡啶-N-氧化物

Database IDs

• CAS Number: 14248-50-1; 2402-97-3
• MDL Number: MFCD01646056
• PubChem SID: 162043313
• PubChem CID: 142763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2641633
• LogD (pH = 7.4): 0.264169
• Log P: 0.2641691
• Molar Refractivity: 34.8362 cm^3
• Polarizability: 12.871301 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Red-Brown Solid; Yellow Solid
• Melting Point: 30-40°C; 30-40°C; 31-39 °C; 77-78°C
• Boiling Point: 130°C/2mm; 130°C/2mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Corrosive/Light Sensitive/Hygroscopic/Store under Argon; Hygroscopic
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H335; H302-H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 697117

Packaging
1 g in glass bottle