triphenyl(3-phenylpropyl)phosphanium bromide

• ChemBase ID: 295257
• Molecular Formular: C27H26BrP
• Molecular Mass: 461.373101
• Monoisotopic Mass: 460.09554946
• SMILES: c1ccc(cc1)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: c1ccc(cc1)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H26P.BrH/c1-5-14-24(15-6-1)16-13-23-28(25-17-7-2-8-18-25,26-19-9-3-10-20-26)27-21-11-4-12-22-27;/h1-12,14-15,17-22H,13,16,23H2;1H/q+1;/p-1
• InChIKey: RPUZOJFXAPSSJD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl(3-phenylpropyl)phosphanium bromide
• IUPAC Traditional name: triphenyl(3-phenylpropyl)phosphanium bromide
• Synonyms: (3-Phenylpropyl)triphenylphosphonium bromide; (3-苯丙基)三苯基溴化磷鎓

Database IDs

• CAS Number: 7484-37-9
• EC Number: 231-289-3
• MDL Number: MFCD00051886
• Beilstein Number: 4173336
• PubChem SID: 180680788
• PubChem CID: 10928647

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.085494
• LogD (pH = 7.4): 7.085494
• Log P: 7.085494
• Molar Refractivity: 121.1898 cm^3
• Polarizability: 47.693302 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 208-212°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%

REFERENCES

• For an example of Wittig reaction with a perfluoroalkyl carboxylate ester, leading to a 1-perfluoroalkyl enol ether, see: Org. Synth., 75, 153 (1997); for reaction scheme, see Ethyl trifluoroacetate, A11520.