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1479-24-9 molecular structure
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ethyl 3-(2-fluorophenyl)-3-oxopropanoate

ChemBase ID: 145052
Molecular Formular: C11H11FO3
Molecular Mass: 210.2016432
Monoisotopic Mass: 210.06922243
SMILES and InChIs

SMILES:
CCOC(=O)CC(=O)c1ccccc1F
Canonical SMILES:
CCOC(=O)CC(=O)c1ccccc1F
InChI:
InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKey:
YMUNUVJSNWUWDA-UHFFFAOYSA-N

Cite this record

CBID:145052 http://www.chembase.cn/molecule-145052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(2-fluorophenyl)-3-oxopropanoate
IUPAC Traditional name
ethyl 3-(2-fluorophenyl)-3-oxopropanoate
Synonyms
Ethyl (2-fluorobenzoyl)acetate
(2-氟苯甲酰)乙酸乙酯
CAS Number
1479-24-9
MDL Number
MFCD00000321
PubChem SID
24853480
162239262
PubChem CID
296342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
225134 external link Add to cart Please log in.
Data Source Data ID
PubChem 296342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.889273  H Acceptors
H Donor LogD (pH = 5.5) 2.068508 
LogD (pH = 7.4) 2.0671213  Log P 2.0685258 
Molar Refractivity 52.539 cm3 Polarizability 20.082457 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)
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.164 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.516(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 expand Show data source
Grade
technical grade expand Show data source
Linear Formula
FC6H4COCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 225134 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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