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757982-31-3 molecular structure
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methyl 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ChemBase ID: 300449
Molecular Formular: C14H18BFO4
Molecular Mass: 280.0997232
Monoisotopic Mass: 280.12821768
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(ccc1F)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)F
InChI:
InChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)10-8-9(12(17)18-5)6-7-11(10)16/h6-8H,1-5H3
InChIKey:
RLXGRSGYCMSWRW-UHFFFAOYSA-N

Cite this record

CBID:300449 http://www.chembase.cn/molecule-300449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Traditional name
methyl 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Synonyms
2-Fluoro-5-(methoxycarbonyl)phenylboronic acid pinacol ester
2-Fluoro-5-(methoxycarbonyl)benzeneboronic acid pinacol ester
CAS Number
757982-31-3
MDL Number
MFCD12923177

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1875  LogD (pH = 7.4) 4.1875 
Log P 4.1875  Molar Refractivity 67.9548 cm3
Polarizability 28.11854 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-102°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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