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

• ChemBase ID: 42088
• Molecular Formular: C27H24BrO2P
• Molecular Mass: 491.356021
• Monoisotopic Mass: 490.06972864
• SMILES: [P+](Cc1ccc(C(=O)OC)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: COC(=O)c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H24O2P.BrH/c1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
• InChIKey: WUWDGVKUXDZLNU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(methoxycarbonyl)phenyl]methyl}triphenylphosphanium bromide
• IUPAC Traditional name: {[4-(methoxycarbonyl)phenyl]methyl}triphenylphosphanium bromide
• Synonyms: [4-(methoxycarbonyl)benzyl](triphenyl)phosphonium bromide; [4-(Methoxycarbonyl)benzyl](triphenyl)-phosphonium bromide; (4-Carbomethoxybenzyl)triphenylphosphonium bromide; Methyl alpha(triphenylphosphonio)-p-toluate bromide; (4-Methoxycarbonylbenzyl)triphenylphosphonium bromide; (4-甲氧羰基苄基)三苯基溴化膦

Database IDs

• CAS Number: 1253-46-9
• MDL Number: MFCD00082765
• Beilstein Number: 6535869
• PubChem SID: 162046851
• PubChem CID: 2764257

CALCULATED PROPERTIES

• Acid pKa: 15.856185
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.355741
• LogD (pH = 7.4): 6.355741
• Log P: 6.355741
• Molar Refractivity: 123.8591 cm^3
• Polarizability: 48.38152 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 252-258°C; 255 - 257 °C; 255-257°C

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%