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1176202-62-2 molecular structure
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2-[2,6-bis(propan-2-yl)phenyl]-5-methyl-2λ5,4-imidazo[1,5-a]pyridin-2-ylium; hexafluoro-λ5-phosphanuide

ChemBase ID: 141487
Molecular Formular: C20H25F6N2P
Molecular Mass: 438.3900802
Monoisotopic Mass: 438.16595476
SMILES and InChIs

SMILES:
Cc1cccc2n1c[n+](c2)c1c(cccc1C(C)C)C(C)C.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CC(c1cccc(c1[n+]1cn2c(c1)cccc2C)C(C)C)C
InChI:
InChI=1S/C20H25N2.F6P/c1-14(2)18-10-7-11-19(15(3)4)20(18)21-12-17-9-6-8-16(5)22(17)13-21;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
InChIKey:
QMSMRHHBCWKWQO-UHFFFAOYSA-N

Cite this record

CBID:141487 http://www.chembase.cn/molecule-141487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2,6-bis(propan-2-yl)phenyl]-5-methyl-2λ5,4-imidazo[1,5-a]pyridin-2-ylium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
2-(2,6-diisopropylphenyl)-5-methyl-2λ5,4-imidazo[1,5-a]pyridin-2-ylium hexafluorophosphate
Synonyms
2-[2,6-Bis(1-methylethyl)phenyl]-5-methylimidazo[1,5-a]pyridinium hexafluorophosphate
2-(2,6-Diisopropylphenyl)-5-methylimidazo[1,5-a]pyridinium hexafluorophosphate
2-(2,6-二异丙基苯基)-5-甲基咪唑并[1,5-a]六氟磷酸吡啶鎓
CAS Number
1176202-62-2
MDL Number
MFCD09842842
PubChem SID
162235721
PubChem CID
71310641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
686549 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5923555  LogD (pH = 7.4) 2.5923555 
Log P 2.5923555  Molar Refractivity 104.9081 cm3
Polarizability 37.23131 Å3 Polar Surface Area 8.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246-256 °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
26-36/37 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C20H25F6N2P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686549 external link
Application
Stable N-heterocyclic carbene precursor.1
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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