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Dimethyl (S)-Bromosuccinate

CAT: 0572-TRC-D208595-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D208595-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20859-24-9
Hazard Statement
No Data Available
Smiles
COC(=O)C[C@H](Br)C(=O)OC
Molecular Formula
C6 H9 Br O4
Molecular Weight
225.037
InChI
InChI=1S/C6H9BrO4/c1-10-5(8)3-4(7)6(9)11-2/h4H,3H2,1-2H3/t4-/m0/s1
Additionnal Information
IUPAC name: dimethyl (2S)-2-bromobutanedioate
Shipping Conditions
Room Temperature

Chemical Information

(S)-Dimethyl bromosuccinate
CAS Number20859-24-9
PubChem CID13094522
IUPAC Namedimethyl (2S)-2-bromobutanedioate
Molecular FormulaC6H9BrO4
Molecular Weight225.04
XLogP0.8
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity157
SMILES
COC(=O)C[C@@H](C(=O)OC)Br
InChI
InChI=1S/C6H9BrO4/c1-10-5(8)3-4(7)6(9)11-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKey
RGYMYJITHXYRMA-BYPYZUCNSA-N
Chemical Structure
2D Structure
2D structure of (S)-Dimethyl bromosuccinate
CAS: 20859-24-9
CID: 13094522
Formula: C6H9BrO4
MW: 225.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.04
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass223.96842
Monoisotopic Mass223.96842
Topological Polar Surface Area52.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity157
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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