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1167418-13-4 molecular structure
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6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

ChemBase ID: 64749
Molecular Formular: C14H17BN2O2
Molecular Mass: 256.10798
Monoisotopic Mass: 256.13830819
SMILES and InChIs

SMILES:
c1cnc2c(n1)cc(cc2)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc2c(c1)nccn2
InChI:
InChI=1S/C14H17BN2O2/c1-13(2)14(3,4)19-15(18-13)10-5-6-11-12(9-10)17-8-7-16-11/h5-9H,1-4H3
InChIKey:
ZYWICCYXTGRUNM-UHFFFAOYSA-N

Cite this record

CBID:64749 http://www.chembase.cn/molecule-64749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
IUPAC Traditional name
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
Synonyms
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
Quinoxaline-6-boronic acid pinacol ester
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
Quinoxaline-6-boronic acid, pinacol ester
喹喔啉-6-硼酸频哪醇酯
CAS Number
1167418-13-4
MDL Number
MFCD11054040
PubChem SID
162030488
PubChem CID
44118298

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0769873  LogD (pH = 7.4) 3.077 
Log P 3.077  Molar Refractivity 67.1055 cm3
Polarizability 29.750845 Å3 Polar Surface Area 44.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.123 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.560 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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 expand Show data source
TSCA Listed
false 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
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C14H17BN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708631 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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