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Ethyl 2,2-Dichloroacetoacetate

CAT: 1299-RG-A262225-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A262225-01Size:10 mg
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CAS Number
6134-66-3
Synonyms
Ethyl 2,2-dichloro-3-oxobutanoate
Molecular Formula
C6H8Cl2O3
Molecular Weight
199.03
Target Alternative Name
Indomethacin
Product Name Synonym
Ethyl 2,2-dichloro-3-oxobutanoate

Chemical Information

Ethyl 2,2-dichloroacetoacetate
CAS Number6134-66-3
PubChem CID80217
IUPAC Nameethyl 2,2-dichloro-3-oxobutanoate
Molecular FormulaC6H8Cl2O3
Molecular Weight199.03
XLogP1.6
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity177
SMILES
CCOC(=O)C(C(=O)C)(Cl)Cl
InChI
InChI=1S/C6H8Cl2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3
InChIKey
BLLMZKROLCVGEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2,2-dichloroacetoacetate
CAS: 6134-66-3
CID: 80217
Formula: C6H8Cl2O3
MW: 199.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight199.03
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass197.9850495
Monoisotopic Mass197.9850495
Topological Polar Surface Area43.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity177
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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