1-ethyl-3-hydroxypyridin-1-ium bromide

• ChemBase ID: 150130
• Molecular Formular: C7H10BrNO
• Molecular Mass: 204.0644
• Monoisotopic Mass: 202.99457595
• SMILES: CC[n+]1cccc(c1)O.[Br-]
• Canonical SMILES: CC[n+]1cccc(c1)O.[Br-]
• InChI: InChI=1S/C7H9NO.BrH/c1-2-8-5-3-4-7(9)6-8;/h3-6H,2H2,1H3;1H
• InChIKey: ZGQVRFVHWWFKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-hydroxypyridin-1-ium bromide
• IUPAC Traditional name: 1-ethyl-3-hydroxypyridin-1-ium bromide
• Synonyms: 1-Ethyl-3-hydroxypyridinium bromide; 1-乙基-3-羟基溴化吡啶

Database IDs

• CAS Number: 80866-84-8
• EC Number: 279-588-8
• MDL Number: MFCD00011995
• PubChem SID: 24851555; 162244292
• PubChem CID: 198590

CALCULATED PROPERTIES

• Acid pKa: 7.4774046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.1389997
• LogD (pH = 7.4): -3.3904436
• Log P: -3.1345522
• Molar Refractivity: 36.786 cm^3
• Polarizability: 13.886098 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C(lit.)

Safety Information

• RTECS: UU4024200
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H10BrNO

DETAILS

Sigma Aldrich - 192643

Packaging
50 g in glass bottle