1-(prop-2-en-1-yl)pyridin-1-ium bromide

• ChemBase ID: 156361
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: C=CC[n+]1ccccc1.[Br-]
• Canonical SMILES: C=CC[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C8H10N.BrH/c1-2-6-9-7-4-3-5-8-9;/h2-5,7-8H,1,6H2;1H/q+1;/p-1
• InChIKey: KLCKMAMMLDRAQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)pyridin-1-ium bromide
• IUPAC Traditional name: 1-(prop-2-en-1-yl)pyridin-1-ium bromide
• Synonyms: 1-Allylpyridinium bromide; 1-烯丙基溴化吡啶

Database IDs

• CAS Number: 10129-44-9
• EC Number: 233-362-5
• MDL Number: MFCD00781226
• PubChem SID: 162250499; 24885862
• PubChem CID: 82380

CALCULATED PROPERTIES

• Acid pKa: 19.555584
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.456545
• LogD (pH = 7.4): -2.456545
• Log P: -2.456545
• Molar Refractivity: 39.2192 cm^3
• Polarizability: 14.985432 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC)
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C8H10BrN