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109705-14-8 molecular structure
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1-fluoro-2,4,6-trimethylpyridin-1-ium; tetrafluoroboranuide

ChemBase ID: 97335
Molecular Formular: C8H11BF5N
Molecular Mass: 226.982656
Monoisotopic Mass: 227.09047086
SMILES and InChIs

SMILES:
[n+]1(c(cc(cc1C)C)C)F.[B-](F)(F)(F)F
Canonical SMILES:
F[B-](F)(F)F.Cc1cc(C)cc([n+]1F)C
InChI:
InChI=1S/C8H11FN.BF4/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)5/h4-5H,1-3H3;/q+1;-1
InChIKey:
RRNLYYDDEUOXBB-UHFFFAOYSA-N

Cite this record

CBID:97335 http://www.chembase.cn/molecule-97335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-2,4,6-trimethylpyridin-1-ium; tetrafluoroboranuide
IUPAC Traditional name
1-fluoro-2,4,6-trimethylpyridin-1-ium tetrafluoroborate
Synonyms
1-Fluoro-sym-collidinium tetrafluoroborate
1-Fluoro-2,4,6-trimethylpyridinium tetrafluoroborate
N-fluoro-2,4,6-trimethylpyridinium tetrafluoroborate 98%
1-氟-2,4,6-三甲基吡啶四氟硼酸盐
1-氟-2,4,6-三甲基吡啶四氟化硼
CAS Number
109705-14-8
MDL Number
MFCD00153182
PubChem SID
162083945
24867497
PubChem CID
2779309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7106423  LogD (pH = 7.4) -1.7106423 
Log P -1.7106423  Molar Refractivity 41.995 cm3
Polarizability 14.589472 Å3 Polar Surface Area 3.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213-217 °C(lit.) expand Show data source
217°C expand Show data source
Storage Warning
Irritant 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 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)
C8H11BF5N expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC4377WE external link
Electrophilic fluorinating agent
Sigma Aldrich - 439312 external link
Application
A source of electrophilic fluorine, used recently in the synthesis of fluoroazulenes.4
Reactant for:
• Pd(II)-catalyzed para-selective C-H arylation1
• Fluorination reactions2
• Aryl trifluoromethylation reactions3
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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