triphenyl(pyridin-2-ylmethyl)phosphanium chloride hydrochloride

• ChemBase ID: 148204
• Molecular Formular: C24H22Cl2NP
• Molecular Mass: 426.317941
• Monoisotopic Mass: 425.0866917
• SMILES: c1ccc(cc1)[P+](Cc1ccccn1)(c1ccccc1)c1ccccc1.Cl.[Cl-]
• Canonical SMILES: c1ccc(nc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.[Cl-]
• InChI: InChI=1S/C24H21NP.2ClH/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21;;/h1-19H,20H2;2*1H/q+1;;/p-1
• InChIKey: JHQWTRCLYUFMSJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl(pyridin-2-ylmethyl)phosphanium chloride hydrochloride
• IUPAC Traditional name: triphenyl(pyridin-2-ylmethyl)phosphanium chloride hydrochloride
• Synonyms: Triphenyl(2-pyridylmethyl)phosphonium chloride hydrochloride; 三苯(2-吡啶基甲基)膦氯 盐酸盐

Database IDs

• CAS Number: 99662-46-1
• MDL Number: MFCD00674065
• PubChem SID: 24869944; 162242381
• PubChem CID: 16213046

CALCULATED PROPERTIES

• Acid pKa: 16.61647
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.003008
• LogD (pH = 7.4): 5.008438
• Log P: 5.0085077
• Molar Refractivity: 109.2531 cm^3
• Polarizability: 43.120716 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 249-254 °C(lit.); 249-254°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C24H21ClNP · HCl

DETAILS

Sigma Aldrich - 462136

Packaging
5 g in glass bottle
Application
Reactant for:
• Isomerization reactions1
• Preparation of catechol derivatives as fluorescent chemosensors for wide-range pH detection2
• Preparation of naphthalene derivatives as human cytomegalovirus (HCMV) protease inhibitors3