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1257650-76-2 molecular structure
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2-(2-bromo-6-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 142390
Molecular Formular: C11H10BBrFNO4
Molecular Mass: 329.9148032
Monoisotopic Mass: 328.98702843
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)c1c(cccc1Br)F
Canonical SMILES:
O=C1CN(C)CC(=O)OB(O1)c1c(F)cccc1Br
InChI:
InChI=1S/C11H10BBrFNO4/c1-15-5-9(16)18-12(19-10(17)6-15)11-7(13)3-2-4-8(11)14/h2-4H,5-6H2,1H3
InChIKey:
GYEGIXHWXCJNOM-UHFFFAOYSA-N

Cite this record

CBID:142390 http://www.chembase.cn/molecule-142390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromo-6-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
2-(2-bromo-6-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
2-Bromo-6-fluorophenylboronic acid MIDA ester
2-溴-6-氟苯硼酸甲基亚氨基二乙酸酯
CAS Number
1257650-76-2
MDL Number
MFCD15144779
PubChem SID
162236620
PubChem CID
71310726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
707880 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1029108  LogD (pH = 7.4) 3.106356 
Log P 3.1064  Molar Refractivity 63.6156 cm3
Polarizability 26.568993 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214-218 °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 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H10BBrFNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 707880 external link
Packaging
1, 5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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