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245679-18-9 molecular structure
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1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ5,3-imidazol-1-ylium; tetrafluoroboranuide

ChemBase ID: 140866
Molecular Formular: C21H27BF4N2
Molecular Mass: 394.2570928
Monoisotopic Mass: 394.22034215
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.Cc1cc(c(c(c1)C)N1CC[N+](=C1)c1c(cc(cc1C)C)C)C
Canonical SMILES:
F[B-](F)(F)F.Cc1cc(C)c(c(c1)C)N1CC[N+](=C1)c1c(C)cc(cc1C)C
InChI:
InChI=1S/C21H27N2.BF4/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2-1(3,4)5/h9-13H,7-8H2,1-6H3;/q+1;-1
InChIKey:
VNRDQIOMNLIVQJ-UHFFFAOYSA-N

Cite this record

CBID:140866 http://www.chembase.cn/molecule-140866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ5,3-imidazol-1-ylium; tetrafluoroboranuide
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ5-imidazol-1-ylium; tetrafluoroboranuide
IUPAC Traditional name
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-1λ5,3-imidazol-1-ylium tetrafluoroborate
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-1λ5-imidazol-1-ylium tetrafluoroborate
Synonyms
SIMes-HBF4
4,5-Dihydro-1,3-bis(2,4,6-trimethylphenyl)-1H-imidazolium tetrafluoroborate(1-)
4,5-Dihydro-1,3-dimesityl-1H-imidazolium tetrafluoroborate
4,5-Dihydro-1,3-dimesitylimidazolium tetrafluoroborate
1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate
4,5-二氢-1,3-双(2,4,6-三甲基苯基)-1H-咪唑鎓四氟硼酸盐(1-)
4,5-二氢-1,3-双(2,4,6-三甲基苯基)-1H-咪唑鎓四氟硼酸盐
4,5-二氢-1,3-双(2,4,6-三甲基苯基)咪唑鎓四氟硼酸盐
1,3-双(2,4,6-三甲基苯基)-4,5-二氢咪唑鎓四氟硼酸盐
CAS Number
245679-18-9
MDL Number
MFCD02684542
PubChem SID
162235104
PubChem CID
2734213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.944707  LogD (pH = 7.4) 2.944707 
Log P 2.944707  Molar Refractivity 111.7865 cm3
Polarizability 37.47347 Å3 Polar Surface Area 6.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
290-296 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
20-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H332 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C21H27BF4N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 693545 external link
Packaging
1, 5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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