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452972-12-2 molecular structure
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2-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 32653
Molecular Formular: C11H15BBrNO2
Molecular Mass: 283.9573
Monoisotopic Mass: 283.03792113
SMILES and InChIs

SMILES:
c1(c(cccn1)B1OC(C(O1)(C)C)(C)C)Br
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccnc1Br
InChI:
InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h5-7H,1-4H3
InChIKey:
QAQDSIBZRCSYAR-UHFFFAOYSA-N

Cite this record

CBID:32653 http://www.chembase.cn/molecule-32653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
2-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
2-Bromo-3-pyridineboronic acid pinacol ester
2-Bromopyridine-3-boronic acid pinacol ester
2-Bromopyridine-3-boronic acid pinacol ester
2-溴-3-吡啶硼酸频哪醇酯
2-溴吡啶-3-硼酸频哪醇酯
CAS Number
452972-12-2
MDL Number
MFCD06798246
PubChem SID
160995960
24884023
PubChem CID
12067061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12067061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7777975  LogD (pH = 7.4) 3.7778 
Log P 3.7778  Molar Refractivity 62.0212 cm3
Polarizability 25.936127 Å3 Polar Surface Area 31.35 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
1.329 g/mL at 25 °C(lit.) 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
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
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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
90% expand Show data source
98% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C11H15BBrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 654264 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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