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Bromopyruvic Acid-C13

CAT: 0572-TRC-B686931-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B686931-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1173018-50-2
Synonyms
3-Bromo-2-oxopropanoic Acid-C13; 3-Bromopyruvic Acid-C13; 3-Bromo-2-oxo-propionic Acid-C13; 3-Bromopyruvate-C13; NSC 1173-C13; NSC 62343-C13; β-Bromopyruvic Acid-C13
Hazard Statement
No Data Available
Smiles
O[13C](C(CBr)=O)=O
Molecular Formula
C2 13C H3 Br O3
Molecular Weight
166.93
InChI
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/i3+1
Additionnal Information
IUPAC name: 3-bromo-2-oxopropanoic-1-13C acid
Shipping Conditions
Room Temperature

Chemical Information

3-Bromo-2-oxo(1-~13~C)propanoic acid
CAS Number1173018-50-2
PubChem CID71309298
IUPAC Name3-bromo-2-oxo(113C)propanoic acid
Molecular FormulaC3H3BrO3
Molecular Weight167.95
XLogP0.5
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity98
SMILES
C(C(=O)[13C](=O)O)Br
InChI
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/i3+1
InChIKey
PRRZDZJYSJLDBS-LBPDFUHNSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-2-oxo(1-~13~C)propanoic acid
CAS: 1173018-50-2
CID: 71309298
Formula: C3H3BrO3
MW: 167.95
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.95
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass166.92991
Monoisotopic Mass166.92991
Topological Polar Surface Area54.4 Ų
Heavy Atom Count7
Formal Charge0
Complexity98.4
Isotope Atom Count1
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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