3-(bromomethyl)pyridine hydrobromide

• ChemBase ID: 140045
• Molecular Formular: C6H7Br2N
• Molecular Mass: 252.93448
• Monoisotopic Mass: 250.89452323
• SMILES: c1cc(cnc1)CBr.Br
• Canonical SMILES: BrCc1cccnc1.Br
• InChI: InChI=1S/C6H6BrN.BrH/c7-4-6-2-1-3-8-5-6;/h1-3,5H,4H2;1H
• InChIKey: FNHPUOJKUXFUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)pyridine hydrobromide
• IUPAC Traditional name: 3-(bromomethyl)pyridine hydrobromide
• Synonyms: 3-(Bromomethyl)pyridine hydrobromide; Pyridine, 3-(bromomethyl)-, hydrobromide; 3-(bromomethyl)pyridine hydrobromide; 3-(溴甲基)吡啶 氢溴酸盐

Database IDs

• CAS Number: 4916-55-6
• MDL Number: MFCD01321314
• PubChem SID: 24871139; 162234290
• PubChem CID: 12707037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4505253
• LogD (pH = 7.4): 1.5272151
• Log P: 1.5283108
• Molar Refractivity: 36.7515 cm^3
• Polarizability: 13.993468 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155 °C(lit.); 152 - 154°C
• Hydrophobicity(logP): 1.427

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-36/37/39-45
• 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 3261 8/PG 2

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H6BrN · HBr

DETAILS

Sigma Aldrich - 475513

Packaging
1, 5 g in glass bottle