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1152427-91-2 molecular structure
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6-methyl-2-(oxiran-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 143054
Molecular Formular: C7H10BNO5
Molecular Mass: 198.969
Monoisotopic Mass: 199.06520283
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)C1CO1
Canonical SMILES:
CN1CC(=O)OB(OC(=O)C1)C1OC1
InChI:
InChI=1S/C7H10BNO5/c1-9-2-6(10)13-8(5-4-12-5)14-7(11)3-9/h5H,2-4H2,1H3
InChIKey:
USSYHTHDUBKRQF-UHFFFAOYSA-N

Cite this record

CBID:143054 http://www.chembase.cn/molecule-143054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-(oxiran-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
6-methyl-2-(oxiran-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
6-Methyl-2-(oxiran-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
Oxiranyl boronic acid MIDA ester
6-甲基-2-(环氧乙-2-基)-1,3,6,2-二氧氮杂硼烷-4,8-二酮
环氧乙基硼酸甲基亚氨基二乙酸酯
CAS Number
1152427-91-2
MDL Number
MFCD16875672
PubChem SID
162237277
PubChem CID
71310858

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
721573 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310858 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.49191394  LogD (pH = 7.4) 0.4965407 
Log P 0.4966  Molar Refractivity 39.9043 cm3
Polarizability 18.048613 Å3 Polar Surface Area 68.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188-193 °C 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
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 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
Empirical Formula (Hill Notation)
C7H10BNO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 721573 external link
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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