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Sodium Dichloroacetate-13C2

CAT: 0572-TRC-S624102-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S624102-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1173022-90-6
Synonyms
Acetic acid, dichloro-, sodium salt-13C2; Ceresine-13C2; CPC 211-13C2; DCA-13C2; Dichloroacetic acid sodium salt-13C2
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[Na+].[O-][13C](=O)[13CH](Cl)Cl
Molecular Formula
13C2 H Cl2 O2 . Na
Molecular Weight
152.909
InChI
InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1/i1+1,2+1;
Additionnal Information
IUPAC name: sodium;2,2-dichloroacetate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Sodium dichloro(~13~C_2_)acetate
CAS Number1173022-90-6
PubChem CID71309407
IUPAC Namesodium 2,2-dichloroacetate
Molecular FormulaC2HCl2NaO2
Molecular Weight152.91
Topological Polar Surface Area40.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count7
Formal Charge0
Complexity64
SMILES
[13CH]([13C](=O)[O-])(Cl)Cl.[Na+]
InChI
InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1/i1+1,2+1;
InChIKey
LUPNKHXLFSSUGS-AWQJXPNKSA-M
Chemical Structure
2D Structure
2D structure of Sodium dichloro(~13~C_2_)acetate
CAS: 1173022-90-6
CID: 71309407
Formula: C2HCl2NaO2
MW: 152.91
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.91
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass151.9318386
Monoisotopic Mass151.9318386
Topological Polar Surface Area40.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity64.7
Isotope Atom Count2
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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