N,N,N-trimethylanilinium; tribroman-2-uide

• ChemBase ID: 111989
• Molecular Formular: C9H14Br3N
• Molecular Mass: 375.92616
• Monoisotopic Mass: 372.86763545
• SMILES: Br[Br-]Br.C[N+](C)(C)c1ccccc1
• Canonical SMILES: C[N+](c1ccccc1)(C)C.Br[Br-]Br
• InChI: InChI=1S/C9H14N.Br3/c1-10(2,3)9-7-5-4-6-8-9;1-3-2/h4-8H,1-3H3;/q+1;-1
• InChIKey: PRXNKYBFWAWBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethylanilinium; tribroman-2-uide
• IUPAC Traditional name: N,N,N-trimethylanilinium; tribroman-2-uide; tetrabutylammonium tribromide; tribroman-2-uide
• Synonyms: PHENYLTRIMETHYLAMMONIUM TRIBROMIDE; Phenyltrimethylammonium bromide-perbromide; Phenyltrimethylammonium bromide dibromide; Phenyltrimethylammonium tribromide; Trimethylphenylammonium tribromide; Mono(N,N,N-trimethylbenzenaminium) tribromide; 三甲基苯基三溴化铵; 苯基三甲铵三溴盐; 苯基三甲基三溴化铵

Database IDs

• CAS Number: 4207-56-1
• EC Number: 224-127-8
• MDL Number: MFCD00011789
• Beilstein Number: 3919459
• PubChem SID: 162096674; 24848427; 24887430
• PubChem CID: 77880

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.96705
• LogD (pH = 7.4): -1.96705
• Log P: -1.96705
• Molar Refractivity: 55.6793 cm^3
• Polarizability: 17.334887 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble10 mg/mL, clear (hot)
• Melting Point: 110-115 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• 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: ≥95.0% (AT); 97%
• Grade: purum
• Linear Formula: (CH3)3N(Br3)C6H5

DETAILS

MP Biomedicals - 05222075

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139718

Packaging
25, 100 g in glass bottle
Application
Brominating reagent1 for 1,2-addition of bromine to the double bond of α,β-unsaturated compounds.2

Sigma Aldrich - 79253

Other Notes
Brominating agent1,2,3; Oxidant4