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208259-57-8 molecular structure
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ethyl 2-(3,5-difluorophenyl)-2-oxoacetate

ChemBase ID: 150044
Molecular Formular: C10H8F2O3
Molecular Mass: 214.1655264
Monoisotopic Mass: 214.04415056
SMILES and InChIs

SMILES:
CCOC(=O)C(=O)c1cc(cc(c1)F)F
Canonical SMILES:
CCOC(=O)C(=O)c1cc(F)cc(c1)F
InChI:
InChI=1S/C10H8F2O3/c1-2-15-10(14)9(13)6-3-7(11)5-8(12)4-6/h3-5H,2H2,1H3
InChIKey:
JPTHBXHXKOKMTE-UHFFFAOYSA-N

Cite this record

CBID:150044 http://www.chembase.cn/molecule-150044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(3,5-difluorophenyl)-2-oxoacetate
IUPAC Traditional name
ethyl 2-(3,5-difluorophenyl)-2-oxoacetate
Synonyms
Ethyl 3,5-difluorophenylglyoxylate
Ethyl 3,5-difluorobenzoylformate
3,5-二氟苯乙醛酸乙酯
3,5-二氟苯甲酰甲酸乙酯
CAS Number
208259-57-8
MDL Number
MFCD01319620
PubChem SID
162244206
24873766
PubChem CID
2758827

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
514675 external link Add to cart Please log in.
Data Source Data ID
PubChem 2758827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5119267  LogD (pH = 7.4) 2.5119267 
Log P 2.5119267  Molar Refractivity 48.2062 cm3
Polarizability 18.06747 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
247.4 °C(lit.) expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
Density
1.27 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.482(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
96% expand Show data source
Linear Formula
F2C6H3COCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514675 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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