5-bromo-2-chloropyridin-1-ium-1-olate

• ChemBase ID: 140041
• Molecular Formular: C5H3BrClNO
• Molecular Mass: 208.44042
• Monoisotopic Mass: 206.9086534
• SMILES: c1cc([n+](cc1Br)[O-])Cl
• Canonical SMILES: Brc1ccc([n+](c1)[O-])Cl
• InChI: InChI=1S/C5H3BrClNO/c6-4-1-2-5(7)8(9)3-4/h1-3H
• InChIKey: ZNOXDBXBFJQERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridin-1-ium-1-olate
• IUPAC Traditional name: 5-bromo-2-chloropyridin-1-ium-1-olate
• Synonyms: 5-Bromo-2-chloropyridine N-oxide; 5-溴-2-氯吡啶-N-氧化物

Database IDs

• CAS Number: 889865-43-4
• MDL Number: MFCD09265108
• PubChem SID: 162234286; 24885398
• PubChem CID: 16218324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1008114
• LogD (pH = 7.4): 1.1008114
• Log P: 1.1008114
• Molar Refractivity: 39.9878 cm^3
• Polarizability: 14.94862 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3BrClNO

DETAILS

Sigma Aldrich - 677833

Packaging
1, 10 g in glass bottle