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3462-95-1 molecular structure
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[(4-fluorophenyl)methyl]triphenylphosphanium chloride

ChemBase ID: 295178
Molecular Formular: C25H21ClFP
Molecular Mass: 406.8594042
Monoisotopic Mass: 406.1053432
SMILES and InChIs

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

Cite this record

CBID:295178 http://www.chembase.cn/molecule-295178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
3462-95-1
MDL Number
MFCD00031637
Beilstein Number
4075331
PubChem SID
180680709
PubChem CID
2733554

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2733554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.489336  H Acceptors
H Donor LogD (pH = 5.5) 6.494966 
LogD (pH = 7.4) 6.494966  Log P 6.494966 
Molar Refractivity 112.0502 cm3 Polarizability 43.610783 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
310-312°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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