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13138-25-5 molecular structure
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(2E)-but-2-en-1-yltriphenylphosphanium chloride

ChemBase ID: 301854
Molecular Formular: C22H22ClP
Molecular Mass: 352.836841
Monoisotopic Mass: 352.11476501
SMILES and InChIs

SMILES:
C/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Canonical SMILES:
C/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI:
InChI=1S/C22H22P.ClH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h2-18H,19H2,1H3;1H/q+1;/p-1/b3-2+;
InChIKey:
YYTDJYJBYMQMDI-SQQVDAMQSA-M

Cite this record

CBID:301854 http://www.chembase.cn/molecule-301854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-but-2-en-1-yltriphenylphosphanium chloride
IUPAC Traditional name
(2E)-but-2-en-1-yltriphenylphosphanium chloride
Synonyms
(3-Methylallyl)triphenylphosphonium chloride
(2-Butenyl)triphenylphosphonium chloride
(2-丁烯基)三苯基氯化膦
CAS Number
13138-25-5
MDL Number
MFCD00051868
Beilstein Number
4170527

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.7456756  LogD (pH = 7.4) 5.7456756 
Log P 5.7456756  Molar Refractivity 102.0574 cm3
Polarizability 39.74598 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
ca 225-230°C dec. 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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