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1073354-46-7 molecular structure
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3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine

ChemBase ID: 291287
Molecular Formular: C13H17BF3NO3
Molecular Mass: 303.0851896
Monoisotopic Mass: 303.12535847
SMILES and InChIs

SMILES:
FC(F)(F)COc1ncccc1B1OC(C)(C)C(C)(C)O1
Canonical SMILES:
FC(COc1ncccc1B1OC(C(O1)(C)C)(C)C)(F)F
InChI:
InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-6-5-7-18-10(9)19-8-13(15,16)17/h5-7H,8H2,1-4H3
InChIKey:
JSYVVFGMCOWXSP-UHFFFAOYSA-N

Cite this record

CBID:291287 http://www.chembase.cn/molecule-291287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
IUPAC Traditional name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
Synonyms
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
2-(2,2,2-Trifluoroethoxy)pyridine-3-boronic acid pinacol ester
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
2-(2,2,2-三氟乙氧基)吡啶-3-硼酸频哪醇酯
CAS Number
1073354-46-7
MDL Number
MFCD07781172
PubChem SID
180676818
PubChem CID
24208794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24208794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.825848  H Acceptors
H Donor LogD (pH = 5.5) 4.0093207 
LogD (pH = 7.4) 4.009399  Log P 4.0094 
Molar Refractivity 65.783 cm3 Polarizability 26.811136 Å3
Polar Surface Area 40.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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