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

• ChemBase ID: 41412
• Molecular Formular: C26H29BrNO3P
• Molecular Mass: 514.391121
• Monoisotopic Mass: 513.10684242
• SMILES: C(=N\OC)(\C(=O)OC(C)(C)C)/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CO/N=C(\C(=O)OC(C)(C)C)/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C26H29NO3P.BrH/c1-26(2,3)30-25(28)24(27-29-4)20-31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;/h5-19H,20H2,1-4H3;1H/q+1;/p-1/b27-24-
• InChIKey: LNRNRPGAGWCFCV-XLKZBTFOSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11553019
• PubChem SID: 162046175
• PubChem CID: 45588207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0080657
• LogD (pH = 7.4): 6.0080657
• Log P: 6.0080657
• Molar Refractivity: 125.6289 cm^3
• Polarizability: 49.39745 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%