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6336-45-4 molecular structure
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dibutyl ethenylboronate

ChemBase ID: 140230
Molecular Formular: C10H21BO2
Molecular Mass: 184.08354
Monoisotopic Mass: 184.16346031
SMILES and InChIs

SMILES:
B(C=C)(OCCCC)OCCCC
Canonical SMILES:
CCCCOB(OCCCC)C=C
InChI:
InChI=1S/C10H21BO2/c1-4-7-9-12-11(6-3)13-10-8-5-2/h6H,3-5,7-10H2,1-2H3
InChIKey:
JQKJEPJLCSCBGW-UHFFFAOYSA-N

Cite this record

CBID:140230 http://www.chembase.cn/molecule-140230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dibutyl ethenylboronate
IUPAC Traditional name
dibutyl ethenylboronate
Synonyms
Vinylboronic acid dibutyl ester
VINYLBORONIC ACID DIBUTYL ESTER
乙烯基硼酸二丁酯
CAS Number
6336-45-4
MDL Number
MFCD00050049
PubChem SID
24880423
162234474
PubChem CID
236543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 236543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4293  LogD (pH = 7.4) 4.4293 
Log P 4.4293  Molar Refractivity 51.3233 cm3
Polarizability 22.290867 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
35-40 °C/0.1 atm(lit.) expand Show data source
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
Density
0.835 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4180(lit.) 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
3 expand Show data source
Risk Statements
36/37/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Contains
2-3 wt. % phenothiazine as stabilizer (prevents polymerizing) expand Show data source
Linear Formula
H2C=CHB(OCH2CH2CH2CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568147 external link
Application
Used as a vinylation reagent and in Suzuki coupling reactions.1,2
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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