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20430-33-5 molecular structure
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[(4-cyanophenyl)methyl]triphenylphosphanium chloride

ChemBase ID: 135433
Molecular Formular: C26H21ClNP
Molecular Mass: 413.878401
Monoisotopic Mass: 413.11001399
SMILES and InChIs

SMILES:
c1ccc(cc1)[P+](Cc1ccc(cc1)C#N)(c1ccccc1)c1ccccc1.[Cl-]
Canonical SMILES:
N#Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI:
InChI=1S/C26H21NP.ClH/c27-20-22-16-18-23(19-17-22)21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H,21H2;1H/q+1;/p-1
InChIKey:
GXMFPJIKPZDNCS-UHFFFAOYSA-M

Cite this record

CBID:135433 http://www.chembase.cn/molecule-135433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-cyanophenyl)methyl]triphenylphosphanium chloride
IUPAC Traditional name
[(4-cyanophenyl)methyl]triphenylphosphanium chloride
Synonyms
(4-Cyanobenzyl)triphenylphosphonium chloride
(4-氰苄基)三苯基氯化膦
CAS Number
20430-33-5
MDL Number
MFCD00011752
Beilstein Number
4630137
PubChem SID
162229707
PubChem CID
2724468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.409334  H Acceptors
H Donor LogD (pH = 5.5) 6.20836 
LogD (pH = 7.4) 6.20836  Log P 6.20836 
Molar Refractivity 117.5554 cm3 Polarizability 45.85447 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
≥300 °C expand Show data source
322-326°C expand Show data source
European Hazard Symbols
X expand Show data source
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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39 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
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C26H21ClNP expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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