(2-methoxy-2-oxoethyl)(methyl)diphenylphosphanium bromide

• ChemBase ID: 86149
• Molecular Formular: C16H18BrO2P
• Molecular Mass: 353.190681
• Monoisotopic Mass: 352.02277845
• SMILES: [P+](c1ccccc1)(c1ccccc1)(CC(=O)OC)C.[Br-]
• Canonical SMILES: COC(=O)C[P+](c1ccccc1)(c1ccccc1)C.[Br-]
• InChI: InChI=1S/C16H18O2P.BrH/c1-18-16(17)13-19(2,14-9-5-3-6-10-14)15-11-7-4-8-12-15;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
• InChIKey: OJAJSDLKWYTAIS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-2-oxoethyl)(methyl)diphenylphosphanium bromide
• IUPAC Traditional name: (2-methoxy-2-oxoethyl)(methyl)diphenylphosphanium bromide
• Synonyms: (2-methoxy-2-oxoethyl)(methyl)diphenylphosphonium bromide

Database IDs

• MDL Number: MFCD00221007
• PubChem SID: 162073265
• PubChem CID: 2797759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6974878
• LogD (pH = 7.4): 2.6974878
• Log P: 2.6974878
• Molar Refractivity: 78.2481 cm^3
• Polarizability: 31.04985 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true