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433337-11-2 molecular structure
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1-benzyl-3-methyl-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

ChemBase ID: 142277
Molecular Formular: C11H13F6N2P
Molecular Mass: 318.1985002
Monoisotopic Mass: 318.07205438
SMILES and InChIs

SMILES:
C[n+]1ccn(c1)Cc1ccccc1.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.C[n+]1ccn(c1)Cc1ccccc1
InChI:
InChI=1S/C11H13N2.F6P/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-7(2,3,4,5)6/h2-8,10H,9H2,1H3;/q+1;-1
InChIKey:
VVCQOUQQPZPIKL-UHFFFAOYSA-N

Cite this record

CBID:142277 http://www.chembase.cn/molecule-142277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-methyl-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
3-benzyl-1-methylimidazol-1-ium hexafluorophosphate
Synonyms
1-Methyl-3-benzylimidazolium hexafluorophosphate
1-Benzyl-3-methylimidazolium hexafluorophosphate
1-甲基-3-苄基咪唑六氟磷酸盐
1-苄基-3-甲基咪唑六氟磷酸盐
CAS Number
433337-11-2
MDL Number
MFCD07784448
PubChem SID
24864598
162236507
PubChem CID
11461285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
39447 external link Add to cart Please log in.
Data Source Data ID
PubChem 11461285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7454033  LogD (pH = 7.4) -1.7454033 
Log P -1.7454033  Molar Refractivity 53.4653 cm3
Polarizability 20.52997 Å3 Polar Surface Area 8.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% expand Show data source
Impurities
≤0.1% water expand Show data source
Empirical Formula (Hill Notation)
C11H13F6N2P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 39447 external link
Packaging
5, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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