(5-ethoxy-5-oxopentyl)triphenylphosphanium bromide

• ChemBase ID: 74859
• Molecular Formular: C25H28BrO2P
• Molecular Mass: 471.366381
• Monoisotopic Mass: 470.10102877
• SMILES: [Br-].O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C25H28O2P.BrH/c1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1
• InChIKey: WIZBVXRRVWMYTB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethoxy-5-oxopentyl)triphenylphosphanium bromide
• IUPAC Traditional name: (5-ethoxy-5-oxopentyl)triphenylphosphanium bromide
• Synonyms: 4-(Ethoxycarbonyl)butyl triphenylphosphonium bromide 97%; [4-(Carboethoxy)butyl]triphenylphosphonium bromide; Ethyl 4-(triphenylphosphonio)butyrate bromide; [4-(Ethoxycarbonyl)butyl]triphenylphosphonium bromide; (4-乙氧基羧丁基)三苯基溴化膦

Database IDs

• CAS Number: 54110-96-2
• MDL Number: MFCD00051866
• Beilstein Number: 5212054
• PubChem SID: 162039777
• PubChem CID: 2773633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5787187
• LogD (pH = 7.4): 5.5787187
• Log P: 5.5787187
• Molar Refractivity: 116.8789 cm^3
• Polarizability: 46.172176 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: 1.6235

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%

REFERENCES

• Base treatment leads to a cyclic ylide precursor of 2-alkylidenecyclopentanones: J. Org. Chem., 28, 90 (1963):