heptyltriphenylphosphanium bromide

• ChemBase ID: 111786
• Molecular Formular: C25H30BrP
• Molecular Mass: 441.383461
• Monoisotopic Mass: 440.12684959
• SMILES: [Br-].CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C25H30P.BrH/c1-2-3-4-5-15-22-26(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25;/h6-14,16-21H,2-5,15,22H2,1H3;1H/q+1;/p-1
• InChIKey: WCZSOHSGMBVYFW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyltriphenylphosphanium bromide
• IUPAC Traditional name: heptyltriphenylphosphanium bromide
• Synonyms: N-HEPTYL TRIPHENYL PHOSPHONIUM BROMIDE; (1-Heptyl)triphenylphosphonium bromide; Heptyltriphenylphosphonium bromide; Heptyltriphenylphosphonium bromide; 正庚基三苯基溴化磷

Database IDs

• CAS Number: 13423-48-8
• EC Number: 236-539-5
• MDL Number: MFCD00050249
• Beilstein Number: 3580843
• PubChem SID: 24863510; 162097216
• PubChem CID: 2724567

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.285396
• LogD (pH = 7.4): 7.285396
• Log P: 7.285396
• Molar Refractivity: 114.8978 cm^3
• Polarizability: 45.515835 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 173-176 °C(lit.); 176-180°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98+%
• Linear Formula: CH3(CH2)6P(C6H5)3Br

DETAILS

MP Biomedicals - 05220988

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 377538

Packaging
50 g in glass bottle
Application
Reactant for:
• Stereospecific rearrangement of epoxides to quaternary carbaldehydes1
• Synthesis of the male pheromone of two species of termite Zootermopsis2
• Regio- and stereoselective TEMPO oxidation3
• Diastereoselective synthesis of climacostol for antitumor activity4
• Enantioselective synthesis of chiral vinylphosphonate and phosphonate analogs of immunosuppressive agent FTY7205
• Preparation of embelin derivatives with XIAP inhibitory and anticancer activity6