(4-ethoxy-4-oxobutyl)triphenylphosphanium bromide

• ChemBase ID: 74866
• Molecular Formular: C24H26BrO2P
• Molecular Mass: 457.339801
• Monoisotopic Mass: 456.0853787
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCC(=O)OCC.[Br-]
• Canonical SMILES: CCOC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1
• InChIKey: JPZMNVPVVYVXAD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-4-oxobutyl)triphenylphosphanium bromide
• IUPAC Traditional name: (4-ethoxy-4-oxobutyl)triphenylphosphanium bromide
• Synonyms: [4-Ethoxy-4-oxo(but-1-yl)]tris(phenyl)phosphonium bromide; [3-(Ethoxycarbonyl)prop-1-yl]tris(phenyl)phosphonium bromide; NSC 269919; [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide; [3-(乙氧羰基)丙基]三苯基溴化膦

Database IDs

• CAS Number: 50479-11-3
• MDL Number: MFCD00274610
• PubChem SID: 24861713; 162039784
• PubChem CID: 2773643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.13415
• LogD (pH = 7.4): 5.13415
• Log P: 5.13415
• Molar Refractivity: 112.2779 cm^3
• Polarizability: 44.326046 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165-167 °C(lit.); 165-167°C

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C2H5O2C(CH2)3P(C6H5)3Br

DETAILS

Sigma Aldrich - 349852

Packaging
25 g in glass bottle
Application
Reactant for:
• Asymmetric synthesis of antihypercholesterolemic ezetimibe via Wittig reaction1
• Wittig reactions2