[(2E)-4-ethoxy-2-methyl-4-oxobut-2-en-1-yl]triphenylphosphanium bromide

• ChemBase ID: 168306
• Molecular Formular: C25H26BrO2P
• Molecular Mass: 469.350501
• Monoisotopic Mass: 468.0853787
• SMILES: C(/C(=C/C(=O)OCC)/C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CCOC(=O)/C=C(/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\C.[Br-]
• InChI: InChI=1S/C25H26O2P.BrH/c1-3-27-25(26)19-21(2)20-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;/h4-19H,3,20H2,1-2H3;1H/q+1;/p-1/b21-19+
• InChIKey: YTCUHHGAWIKMBX-UXJRWBAGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-4-ethoxy-2-methyl-4-oxobut-2-en-1-yl]triphenylphosphanium bromide
• IUPAC Traditional name: [(2E)-4-ethoxy-2-methyl-4-oxobut-2-en-1-yl]triphenylphosphanium bromide
• Synonyms: (3-Carboxy-2-methylallyl)triphenyl-phosphonium-bromide Ethyl Ester; 2-Methyl-3-ethoxycarbonyl-2-propenyltriphenylphosphonium Bromide; (3-Ethoxycarbonyl-2-methylallyl)triphenylphosphonium Bromide

Database IDs

• CAS Number: 29310-37-0
• PubChem SID: 162262438
• PubChem CID: 10874331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.764576
• LogD (pH = 7.4): 5.764576
• Log P: 5.764576
• Molar Refractivity: 117.4992 cm^3
• Polarizability: 45.93682 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Dimethylformamide; Tetrahydrofuran
• Apperance: White Solid
• Melting Point: 190°C (dec)