[(2E)-3-ethoxy-2-(methoxyimino)-3-oxopropyl]triphenylphosphanium bromide

• ChemBase ID: 41413
• Molecular Formular: C24H25BrNO3P
• Molecular Mass: 486.337961
• Monoisotopic Mass: 485.0755423
• SMILES: C(=N\OC)(/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\C(=O)OCC.[Br-]
• Canonical SMILES: CCOC(=O)/C(=N\OC)/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C24H25NO3P.BrH/c1-3-28-24(26)23(25-27-2)19-29(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,3,19H2,1-2H3;1H/q+1;/p-1/b25-23-
• InChIKey: ZBDUKALIRUWQMR-ADYMNVQMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-ethoxy-2-(methoxyimino)-3-oxopropyl]triphenylphosphanium bromide; [3-ethoxy-2-(methoxyimino)-3-oxopropyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(2E)-3-ethoxy-2-(methoxyimino)-3-oxopropyl]triphenylphosphanium bromide
• Synonyms: [3-ethoxy-2-(methoxyimino)-3-oxopropyl](triphenyl)phosphonium bromide; [3-Ethoxy-2-(methoxyimino)-3-oxopropyl](triphenyl) phosphonium bromide

Database IDs

• CAS Number: 108411-45-6
• MDL Number: MFCD11553020
• PubChem SID: 162046176
• PubChem CID: 45588209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.310914
• LogD (pH = 7.4): 5.310914
• Log P: 5.310914
• Molar Refractivity: 116.5719 cm^3
• Polarizability: 45.70898 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%