2-bromopyridin-1-ium-1-olate hydrochloride

• ChemBase ID: 78501
• Molecular Formular: C5H5BrClNO
• Molecular Mass: 210.4563
• Monoisotopic Mass: 208.92430347
• SMILES: [n+]1(c(cccc1)Br)[O-].Cl
• Canonical SMILES: Brc1cccc[n+]1[O-].Cl
• InChI: InChI=1S/C5H4BrNO.ClH/c6-5-3-1-2-4-7(5)8;/h1-4H;1H
• InChIKey: FRYPQGMFDZBQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridin-1-ium-1-olate hydrochloride
• IUPAC Traditional name: 2-bromopyridin-1-ium-1-olate hydrochloride
• Synonyms: 2-Bromopyridine N-oxide hydrochloride; 2-Bromopyridine N-oxide hydrochloride; 2-溴吡啶-N-氧化物 盐酸盐; 2-溴吡啶 正氧化物 盐酸盐

Database IDs

• CAS Number: 80866-91-7
• EC Number: 279-594-0
• MDL Number: MFCD00012804
• Beilstein Number: 3691450
• PubChem SID: 24851685; 162043267
• PubChem CID: 2724044

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.48210946
• LogD (pH = 7.4): 0.4821115
• Log P: 0.48211154
• Molar Refractivity: 34.6182 cm^3
• Polarizability: 12.922172 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-131°C; 131-134 °C(lit.); 131-134°C

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4BrNO · HCl

DETAILS

Sigma Aldrich - 195324

Packaging
5, 25 g in glass bottle