N,N-dimethylpyridin-4-amine dibromane hydrobromide

• ChemBase ID: 149340
• Molecular Formular: C7H11Br3N2
• Molecular Mass: 362.88764
• Monoisotopic Mass: 359.84723436
• SMILES: CN(C)c1ccncc1.Br.BrBr
• Canonical SMILES: CN(c1ccncc1)C.BrBr.Br
• InChI: InChI=1S/C7H10N2.Br2.BrH/c1-9(2)7-3-5-8-6-4-7;1-2;/h3-6H,1-2H3;;1H
• InChIKey: YYMYHCVIDRMBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylpyridin-4-amine dibromane hydrobromide
• IUPAC Traditional name: 4-dimethylaminopyridine bromine hydrobromide
• Synonyms: 4-(Dimethylamino)pyridine hydrobromide perbromide; 4-(Dimethylamino)pyridine tribromide; 4-(二甲氨基)吡啶氢溴酸过溴化物; 三溴化氢 4-二甲氨基吡啶复合物

Database IDs

• CAS Number: 92976-81-3
• MDL Number: MFCD00043439
• PubChem SID: 24864569; 24857415; 162243507
• PubChem CID: 11122034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11969553
• LogD (pH = 7.4): 0.008813705
• Log P: 0.86361724
• Molar Refractivity: 38.3297 cm^3
• Polarizability: 14.25138 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C; 129-132 °C(lit.)

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: 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: ≥97.0% (RT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C7H10N2 · HBr · Br2

DETAILS

Sigma Aldrich - 289906

Application
Mild brominating agent
Packaging
50 g in glass bottle

Sigma Aldrich - 39412

Other Notes
This new brominating agent is useful for the bromination of ketones and olefins; with E-olefins a high erythro selectively is achieved1