{[4-(bromomethyl)phenyl]methyl}triphenylphosphanium bromide

• ChemBase ID: 295453
• Molecular Formular: C26H23Br2P
• Molecular Mass: 526.242581
• Monoisotopic Mass: 523.99041137
• SMILES: c1ccc(cc1)[P+](Cc1ccc(cc1)CBr)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: BrCc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C26H23BrP.BrH/c27-20-22-16-18-23(19-17-22)21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H,20-21H2;1H/q+1;/p-1
• InChIKey: KUXBEOGHKWNPTG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(bromomethyl)phenyl]methyl}triphenylphosphanium bromide
• IUPAC Traditional name: {[4-(bromomethyl)phenyl]methyl}triphenylphosphanium bromide
• Synonyms: [4-(Bromomethyl)benzyl]triphenylphosphonium bromide; 4-溴甲基苯基三苯基溴化磷

Database IDs

• CAS Number: 14366-74-6
• MDL Number: MFCD00031635
• Beilstein Number: 3820074
• PubChem SID: 180680984
• PubChem CID: 197927

CALCULATED PROPERTIES

• Acid pKa: 16.155983
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.1250014
• LogD (pH = 7.4): 7.1250014
• Log P: 7.1250014
• Molar Refractivity: 124.6842 cm^3
• Polarizability: 48.28679 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 246-248°C dec.

Safety Information

• RTECS: TA1854000
• 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: 98%