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452972-13-3 molecular structure
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3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 16281
Molecular Formular: C11H15BBrNO2
Molecular Mass: 283.9573
Monoisotopic Mass: 283.03792113
SMILES and InChIs

SMILES:
c1c(cc(cn1)B1OC(C(O1)(C)C)(C)C)Br
Canonical SMILES:
Brc1cncc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h5-7H,1-4H3
InChIKey:
JSUVNRWVYRZAOS-UHFFFAOYSA-N

Cite this record

CBID:16281 http://www.chembase.cn/molecule-16281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
3-Bromo-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine
5-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
5-Bromo-3-pyridineboronic acid pinacol ester
3-BROMOPYRIDINE-5-BORONIC ACID PINACOL ESTER
5-溴吡啶-3-硼酸频哪醇酯
3-溴吡啶-5-硼酸频那醇乙酯
CAS Number
452972-13-3
1044515-59-4
MDL Number
MFCD06798248
PubChem SID
24885222
160979588
PubChem CID
12067062

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3801086  LogD (pH = 7.4) 3.3802977 
Log P 3.3803  Molar Refractivity 61.179 cm3
Polarizability 25.885853 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)
Melting Point
63.4-63.8°C expand Show data source
71-75 °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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 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 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H15BBrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 674567 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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