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99662-46-1 molecular structure
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triphenyl(pyridin-2-ylmethyl)phosphanium chloride hydrochloride

ChemBase ID: 148204
Molecular Formular: C24H22Cl2NP
Molecular Mass: 426.317941
Monoisotopic Mass: 425.0866917
SMILES and InChIs

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

Cite this record

CBID:148204 http://www.chembase.cn/molecule-148204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
99662-46-1
MDL Number
MFCD00674065
PubChem SID
24869944
162242381
PubChem CID
16213046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.61647  H Acceptors
H Donor LogD (pH = 5.5) 5.003008 
LogD (pH = 7.4) 5.008438  Log P 5.0085077 
Molar Refractivity 109.2531 cm3 Polarizability 43.120716 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249-254 °C(lit.) expand Show data source
249-254°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C24H21ClNP · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 462136 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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