butyltriphenylphosphanium bromide

• ChemBase ID: 80772
• Molecular Formular: C22H24BrP
• Molecular Mass: 399.303721
• Monoisotopic Mass: 398.0798994
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCC.[Br-]
• Canonical SMILES: CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1
• InChIKey: IKWKJIWDLVYZIY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: butyltriphenylphosphanium bromide
• IUPAC Traditional name: butyltriphenylphosphanium bromide
• Synonyms: (1-Butyl)triphenylphosphonium bromide; butyl(triphenyl)phosphonium bromide; NSC 59684; TBP; Butyltriphenylphosphonium bromide; Butyltriphenylphosphonium bromide; (正丁基)三苯基溴化磷鎓; 丁基三苯基溴化膦

Database IDs

• CAS Number: 1779-51-7
• EC Number: 217-219-4
• MDL Number: MFCD00011855
• Beilstein Number: 3580224
• PubChem SID: 162067892; 24891546
• PubChem CID: 159628

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.95169
• LogD (pH = 7.4): 5.95169
• Log P: 5.95169
• Molar Refractivity: 101.0948 cm^3
• Polarizability: 39.9749 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 240-242 °C; 240-243 °C(lit.); 240-243°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: TA1855200
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3464
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22; 22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 98%; 99%
• Grade: purum
• Linear Formula: (C6H5)3P(Br)CH2CH2CH2CH3

DETAILS

Sigma Aldrich - B102806

Packaging
100 g in poly bottle
Application
Reactant for:
• Free radical 5-exo-dig cyclization1
• Intramolecular hydroacylalkoxylation2
• Wittig reactions for stereoselective synthesis of alkenes3
• Dimerization of α-olefins4
• Alkylidenation of hydrazides for synthesis of indoles5
• Tandem cyclization and 1,2-thiolate shift of nitrogen ylides6

Sigma Aldrich - 20600

Application
Reactant for:
• Free radical 5-exo-dig cyclization1
• Intramolecular hydroacylalkoxylation2
• Wittig reactions for stereoselective synthesis of alkenes3
• Dimerization of α-olefins4
• Alkylidenation of hydrazides for synthesis of indoles5
• Tandem cyclization and 1,2-thiolate shift of nitrogen ylides6