(1-oxo-1-phenylpropan-2-yl)triphenylphosphanium bromide

• ChemBase ID: 295969
• Molecular Formular: C27H24BrOP
• Molecular Mass: 475.356621
• Monoisotopic Mass: 474.07481402
• SMILES: CC(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: O=C(C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H24OP.BrH/c1-22(27(28)23-14-6-2-7-15-23)29(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;/h2-22H,1H3;1H/q+1;/p-1
• InChIKey: PSYONAVRWJIHHC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-oxo-1-phenylpropan-2-yl)triphenylphosphanium bromide
• IUPAC Traditional name: (1-oxo-1-phenylpropan-2-yl)triphenylphosphanium bromide
• Synonyms: (1-Benzoylethyl)triphenylphosphonium bromide; (alpha-Methylphenacyl)triphenylphosphonium bromide; 2-(Triphenylphosphonio)propiophenone bromide; 2-(三苯基磷基)苯丙酮溴

Database IDs

• CAS Number: 2689-63-6
• EC Number: 220-255-3
• MDL Number: MFCD00050279
• Beilstein Number: 4116852
• PubChem SID: 180681500
• PubChem CID: 3083776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2212214
• LogD (pH = 7.4): 6.2212214
• Log P: 6.2212214
• Molar Refractivity: 121.7152 cm^3
• Polarizability: 47.748703 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 244-246°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98+%