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3265-71-2 molecular structure
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ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate

ChemBase ID: 96653
Molecular Formular: C12H8F4O3
Molecular Mass: 276.1837328
Monoisotopic Mass: 276.040957
SMILES and InChIs

SMILES:
o1c2c(c(c(c(c2F)F)F)F)c(c1C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(C)oc2c1c(F)c(F)c(c2F)F
InChI:
InChI=1S/C12H8F4O3/c1-3-18-12(17)5-4(2)19-11-6(5)7(13)8(14)9(15)10(11)16/h3H2,1-2H3
InChIKey:
FLVYOTVMIFECHQ-UHFFFAOYSA-N

Cite this record

CBID:96653 http://www.chembase.cn/molecule-96653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
IUPAC Traditional name
ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
Synonyms
Ethyl 2-methyl-4,5,6,7-tetrafluorobenzofuran-3-carboxylate 97%
4,5,6,7-Tetrafluoro-2-methylbenzo[b]furan-3-carboxylic acid ethyl ester
Ethyl 4,5,6,7-tetrafluoro-2-methylbenzo[b]furan-3-carboxylate
4,5,6,7-四氟-2-甲基苯并[b]呋喃-3-甲酸乙酯
CAS Number
3265-71-2
MDL Number
MFCD00085082
PubChem SID
162083302
PubChem CID
796719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 796719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2630231  LogD (pH = 7.4) 3.2630231 
Log P 3.2630231  Molar Refractivity 57.6883 cm3
Polarizability 21.83573 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-70°C expand Show data source
69-71°C expand Show data source
Storage Warning
Irritant 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-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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