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Ethyl (3-bromo-5-fluorobenzoyl)acetate - 95%, high purity , CAS No.1020058-44-9

COA

Grade & Purity:

≥95%

Cas Number: 1020058-44-9
Molecular Weight: 289.1
MDL number: MFCD09991882
PubChem CID: 45790367

In stock

Item Number

E467025

Grouped product items
SKU	Size	Availability	Price	Qty
E467025-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$282.90
E467025-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$915.90

Basic Description

Synonyms	DTXSID30672274 \| A898847 \| 1020058-44-9 \| Ethyl (3-bromo-5-fluorobenzoyl)acetate, 95% \| A1-19044 \| Benzenepropanoic acid, 3-bromo-5-fluoro-beta-oxo-, ethyl ester \| Ethyl (3-bromo-5-fluorobenzoyl)acetate \| ethyl 3-(3-bromo-5-fluorophenyl)-3-oxopropanoate \|
Specifications & Purity	≥95%

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Fatty acid esters Bromobenzenes Beta-keto acids and derivatives Aryl fluorides Aryl bromides 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Bromobenzene - Fatty acid ester - Fluorobenzene - Halobenzene - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl bromide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	ethyl 3-(3-bromo-5-fluorophenyl)-3-oxopropanoate
INCHI	InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7/h3-5H,2,6H2,1H3
InChIKey	MDZMKRYNAOMODM-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(=O)C1=CC(=CC(=C1)Br)F
Isomeric SMILES	CCOC(=O)CC(=O)C1=CC(=CC(=C1)Br)F
WGK Germany	3
PubChem CID	45790367
Molecular Weight	289.1

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Flash Point(°F)	>230 °F
Flash Point(°C)	>110 °C
Molecular Weight	289.100 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	287.98 Da
Monoisotopic Mass	287.98 Da
Topological Polar Surface Area	43.400 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	270.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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