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844501-71-9 molecular structure
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3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

ChemBase ID: 71343
Molecular Formular: C9H15BN2O2
Molecular Mass: 194.0386
Monoisotopic Mass: 194.12265813
SMILES and InChIs

SMILES:
B1(c2n[nH]cc2)OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cc[nH]n1
InChI:
InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h5-6H,1-4H3,(H,11,12)
InChIKey:
KWLOIDOKWUESNM-UHFFFAOYSA-N

Cite this record

CBID:71343 http://www.chembase.cn/molecule-71343.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)-1H-pyrazole
IUPAC Traditional name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Synonyms
1H-Pyrazole-5-boronic acid pinacol ester
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1H-Pyrazole-3-boronic acid pinacol ester
1H-吡唑-3-硼酸频哪酯
CAS Number
844501-71-9
MDL Number
MFCD09743409
MFCD07368044
PubChem SID
162036933
PubChem CID
21931539

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.686179  H Acceptors
H Donor LogD (pH = 5.5) 2.9263906 
LogD (pH = 7.4) 2.926177  Log P 2.9264 
Molar Refractivity 49.714 cm3 Polarizability 20.823708 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
105-108°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
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
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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