2-(bromomethyl)pyridine hydrobromide

• ChemBase ID: 145654
• Molecular Formular: C6H7Br2N
• Molecular Mass: 252.93448
• Monoisotopic Mass: 250.89452323
• SMILES: c1ccnc(c1)CBr.Br
• Canonical SMILES: BrCc1ccccn1.Br
• InChI: InChI=1S/C6H6BrN.BrH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H
• InChIKey: JQDNCGRNPYKRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)pyridine hydrobromide
• IUPAC Traditional name: 2-(bromomethyl)pyridine hydrobromide
• Synonyms: 2-(Bromomethyl)pyridine hydrobromide; 2-(bromomethyl)pyridine hydrobromide; 2-(溴甲基)吡啶 氢溴酸盐

Database IDs

• CAS Number: 31106-82-8
• MDL Number: MFCD01863544
• PubChem SID: 162239858; 24872629
• PubChem CID: 2734720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5862191
• LogD (pH = 7.4): 1.6094773
• Log P: 1.6097826
• Molar Refractivity: 36.2293 cm^3
• Polarizability: 13.994886 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 149-152 °C(lit.)
• 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%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrN · HBr

DETAILS

Sigma Aldrich - 491047

Packaging
5, 25 g in glass bottle