[(2,6-dichlorophenyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 295460
• Molecular Formular: C25H20Cl3P
• Molecular Mass: 457.759061
• Monoisotopic Mass: 456.03682031
• SMILES: c1ccc(cc1)[P+](Cc1c(cccc1Cl)Cl)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Clc1cccc(c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[Cl-]
• InChI: InChI=1S/C25H20Cl2P.ClH/c26-24-17-10-18-25(27)23(24)19-28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;/h1-18H,19H2;1H/q+1;/p-1
• InChIKey: NBWPWZJEEQWREI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-dichlorophenyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(2,6-dichlorophenyl)methyl]triphenylphosphanium chloride
• Synonyms: (2,6-Dichlorobenzyl)triphenylphosphonium chloride; (2,6-二氯苄基)三苯基氯化膦

Database IDs

• CAS Number: 18583-54-5
• MDL Number: MFCD00061392
• PubChem SID: 180680991
• PubChem CID: 57370833

CALCULATED PROPERTIES

• Acid pKa: 15.202449
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.5603533
• LogD (pH = 7.4): 7.5603533
• Log P: 7.5603533
• Molar Refractivity: 121.4434 cm^3
• Polarizability: 47.66885 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%