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1020058-47-2 molecular structure
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ethyl 3-(5-bromo-2-fluorophenyl)-3-oxopropanoate

ChemBase ID: 140435
Molecular Formular: C11H10BrFO3
Molecular Mass: 289.0977032
Monoisotopic Mass: 287.9797344
SMILES and InChIs

SMILES:
CCOC(=O)CC(=O)c1cc(ccc1F)Br
Canonical SMILES:
CCOC(=O)CC(=O)c1cc(Br)ccc1F
InChI:
InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)8-5-7(12)3-4-9(8)13/h3-5H,2,6H2,1H3
InChIKey:
XODIHCQWLRSGQI-UHFFFAOYSA-N

Cite this record

CBID:140435 http://www.chembase.cn/molecule-140435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(5-bromo-2-fluorophenyl)-3-oxopropanoate
IUPAC Traditional name
ethyl 3-(5-bromo-2-fluorophenyl)-3-oxopropanoate
Synonyms
Ethyl (5-bromo-2-fluorobenzoyl)acetate
(5-溴-2-氟苯甲酰基)乙酸乙酯
CAS Number
1020058-47-2
MDL Number
MFCD09991886
PubChem SID
162234679
PubChem CID
45790368

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
695750 external link Add to cart Please log in.
Data Source Data ID
PubChem 45790368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.8372784  Molar Refractivity 60.1618 cm3
Polarizability 23.070791 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Donor LogD (pH = 5.5) 2.8372495 
LogD (pH = 7.4) 2.8349857  Acid pKa 9.676006 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-39 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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)
C11H10BrFO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 695750 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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