[(4-fluorophenyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 295178
• Molecular Formular: C25H21ClFP
• Molecular Mass: 406.8594042
• Monoisotopic Mass: 406.1053432
• SMILES: c1ccc(cc1)[P+](Cc1ccc(cc1)F)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Fc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C25H21FP.ClH/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: CBHDAHHYMRXLIP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(4-fluorophenyl)methyl]triphenylphosphanium chloride
• Synonyms: (4-Fluorobenzyl)triphenylphosphonium chloride; (4-氟苄基)三苯基氯化磷鎓

Database IDs

• CAS Number: 3462-95-1
• MDL Number: MFCD00031637
• Beilstein Number: 4075331
• PubChem SID: 180680709
• PubChem CID: 2733554

CALCULATED PROPERTIES

• Acid pKa: 16.489336
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.494966
• LogD (pH = 7.4): 6.494966
• Log P: 6.494966
• Molar Refractivity: 112.0502 cm^3
• Polarizability: 43.610783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 310-312°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: 98+%