(3-ethoxy-3-oxopropyl)triphenylphosphanium bromide

• ChemBase ID: 74860
• Molecular Formular: C23H24BrO2P
• Molecular Mass: 443.313221
• Monoisotopic Mass: 442.06972864
• SMILES: O(C(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC.[Br-]
• Canonical SMILES: CCOC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C23H24O2P.BrH/c1-2-25-23(24)18-19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
• InChIKey: ANKBQEBRESYXDT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-3-oxopropyl)triphenylphosphanium bromide
• IUPAC Traditional name: (3-ethoxy-3-oxopropyl)triphenylphosphanium bromide
• Synonyms: 2-(Ethoxycarbonyl)ethyl triphenylphosphonium bromide

Database IDs

• CAS Number: 42843-94-7
• MDL Number: MFCD03701355
• PubChem SID: 162039778
• PubChem CID: 2773637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.845489
• LogD (pH = 7.4): 4.845489
• Log P: 4.845489
• Molar Refractivity: 107.5229 cm^3
• Polarizability: 42.479927 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145(dec.)°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon