triphenylphosphane hydrobromide

• ChemBase ID: 89801
• Molecular Formular: C18H16BrP
• Molecular Mass: 343.197401
• Monoisotopic Mass: 342.01729914
• SMILES: P(c1ccccc1)(c1ccccc1)c1ccccc1.Br
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.Br
• InChI: InChI=1S/C18H15P.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15H;1H
• InChIKey: CMSYDJVRTHCWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenylphosphane hydrobromide
• IUPAC Traditional name: triphenylphosphine hydrobromide
• Synonyms: Ph3P · HBr; Triphenylphosphine hydrobromide; Triphenylphosphonium bromide; Triphenylphosphine hydrobromide 97%; Triphenylphosphine hydrobromide; 三苯基溴化膦; 三苯基膦氢溴酸盐

Database IDs

• CAS Number: 6399-81-1
• EC Number: 229-012-6
• MDL Number: MFCD00035107
• Beilstein Number: 3633387
• PubChem SID: 24860541; 24889793; 162076657
• PubChem CID: 80811

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 196 °C (dec.)(lit.); 196(dec.)°C; ca 196°C dec.

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34; 24/25
• Safety Statements: 20-28b-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3

Product Information

• Purity: ≥96.0% (T); 95+%; 97%
• Grade: purum
• Linear Formula: (C6H5)3P · HBr

DETAILS

Sigma Aldrich - 338389

Application
Used as mild source of anhydrous HBr; catalyst for formation of THP ethers from tertiary alcohols; preparation of phosphonium salts.
Packaging
5, 25 g in glass bottle

Sigma Aldrich - 93098

Other Notes
Mild reagent for the direct preparation of allylic phosphonium salts from allylic alcohols1,2; Acidic catalyst for the cleavage of acetals, ethers and esters; formation of THP-ethers of tert-alcohols3,4; Convenient and quantitative source of gaseous hydrogen bromide5