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Ethyl 4-Bromoacetoacetate

CAT: 0572-TRC-E900590-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E900590-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13176-46-0
Hazard Statement
No Data Available
Smiles
O=C(OCC)CC(=O)CBr
Molecular Formula
C6H9BrO3
Molecular Weight
209.04
Additionnal Information
IUPAC name: ethyl 4-bromo-3-oxobutanoate
Shipping Conditions
Room Temperature

Chemical Information

Ethyl 4-bromo-3-oxobutanoate
CAS Number13176-46-0
PubChem CID575284
IUPAC Nameethyl 4-bromo-3-oxobutanoate
Molecular FormulaC6H9BrO3
Molecular Weight209.04
XLogP1
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity133
SMILES
CCOC(=O)CC(=O)CBr
InChI
InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChIKey
MGDWUTQKXCZNAJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 4-bromo-3-oxobutanoate
CAS: 13176-46-0
CID: 575284
Formula: C6H9BrO3
MW: 209.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight209.04
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass207.97351
Monoisotopic Mass207.97351
Topological Polar Surface Area43.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity133
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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