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1218790-40-9 molecular structure
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4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole

ChemBase ID: 98411
Molecular Formular: C10H14BF3N2O2
Molecular Mass: 262.0365696
Monoisotopic Mass: 262.11004276
SMILES and InChIs

SMILES:
B1(c2c[nH]nc2C(F)(F)F)OC(C(O1)(C)C)(C)C
Canonical SMILES:
FC(c1n[nH]cc1B1OC(C(O1)(C)C)(C)C)(F)F
InChI:
InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)6-5-15-16-7(6)10(12,13)14/h5H,1-4H3,(H,15,16)
InChIKey:
WHYPQJYBTNZKBY-UHFFFAOYSA-N

Cite this record

CBID:98411 http://www.chembase.cn/molecule-98411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
IUPAC Traditional name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
Synonyms
3-(Trifluoromethyl)-1H-pyrazole-4-boronic acid, pinacol ester
3-(Trifluoromethyl)-1H-pyrazole-4-boronic acid pinacol ester
3-三氟甲基-1H-吡唑-4-硼酸频哪醇酯
CAS Number
1218790-40-9
MDL Number
MFCD11501039
PubChem SID
162105109
PubChem CID
45933666

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45933666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.145705  H Acceptors
H Donor LogD (pH = 5.5) 3.509602 
LogD (pH = 7.4) 3.5020344  Log P 3.5097 
Molar Refractivity 55.0022 cm3 Polarizability 22.067549 Å3
Polar Surface Area 47.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-155 °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
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H14BF3N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 715441 external link
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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