[(4-chlorophenyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 82250
• Molecular Formular: C25H21Cl2P
• Molecular Mass: 423.314001
• Monoisotopic Mass: 422.07579266
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc(cc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C25H21ClP.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: RAHOAHBOOHXRDY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(4-chlorophenyl)methyl]triphenylphosphanium chloride
• Synonyms: (4-Chlorobenzyl)tris(phenyl)phosphonium chloride; [(4-Chlorophenyl)methyl]triphenylphosphonium chloride; (4-Chlorobenzyl)triphenylphosphonium chloride; (4-氯苄基)三苯基氯化磷; (4-氯苄基)三苯基氯化磷鎓

Database IDs

• CAS Number: 1530-39-8
• EC Number: 216-228-0
• MDL Number: MFCD00041533
• Beilstein Number: 4173400
• PubChem SID: 162069369; 24866578
• PubChem CID: 2733546

CALCULATED PROPERTIES

• Acid pKa: 16.290993
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.956309
• LogD (pH = 7.4): 6.956309
• Log P: 6.956309
• Molar Refractivity: 116.6386 cm^3
• Polarizability: 45.843193 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 286-291°C; 286-291°C

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Store under Argon; Hygroscopic
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: ClC6H4CH2P(C6H5)3Cl

DETAILS

Sigma Aldrich - 424587

Packaging
5 g in glass bottle
Application
Reactant for the synthesis of:
• β-amyloid plaque ligands1
• Selective norbornane-type aspartate analog inhibitors of glutamate transporter 12
• Pyrethroids with insecticidal activity3
• Chlorinated aromatic avenaciolide analogs with antifungal activity4
• Arylethenylbenzofuroxan derivatives via Wittig-Boden reactions5
• Substituted benzofuroxans for inhibition of Trypanosoma cruzi growth6
• Styrylchromones via Wittig reactions7