[(4-bromophenyl)methyl]triphenylphosphanium bromide

• ChemBase ID: 288213
• Molecular Formular: C25H21Br2P
• Molecular Mass: 512.216001
• Monoisotopic Mass: 509.9747613
• SMILES: Brc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: Brc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C25H21BrP.BrH/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1
• InChIKey: FQJYKXVQABPCRA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(4-bromophenyl)methyl]triphenylphosphanium bromide
• Synonyms: (4-Bromobenzyl)triphenylphosphonium bromide; (4-Bromobenzyl)triphenylphosphonium bromide; (4-溴苄基)三苯基溴化磷鎓

Database IDs

• CAS Number: 51044-13-4
• MDL Number: MFCD00051922
• Beilstein Number: 4173386
• PubChem SID: 180673744
• PubChem CID: 2724858

CALCULATED PROPERTIES

• Acid pKa: 15.913346
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.1210165
• LogD (pH = 7.4): 7.1210165
• Log P: 7.1210165
• Molar Refractivity: 119.4566 cm^3
• Polarizability: 46.54559 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270-273°C

Safety Information

• Storage Warning: Hygroscopic
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%