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dichloroacetate , CAS No.13425-80-4

3 Citations

COA

Grade & Purity:

Moligand™

Cas Number: 13425-80-4
PubChem CID: 25975

In stock

Item Number

D609872

Grouped product items
SKU	Size	Availability	Price	Qty
D609872-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,400.90
D609872-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

Basic Description

Synonyms	NCGC00241105-01 \| Dichloracetate \| 2,2-dichloroacetate \| GTPL4518 \| Ion Chromatography Standard: Dichloroacetate @ 500 microg/mL in H2O \| ACETIC ACID, DICHLORO-, ION(1-) \| A839686 \| Q27077050 \| STL483470 \| BRN 3903873 \| CHEBI:28240 \| 2q8h \| DTXSID40158610
Specifications & Purity	Moligand™
Grade	Moligand™

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Alpha-halocarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Alpha-halocarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Alpha-halocarboxylic acids
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides Organic anions
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Organic anion - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
External Descriptors	a small molecule
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	2,2-dichloroacetate
INCHI	InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
InChIKey	JXTHNDFMNIQAHM-UHFFFAOYSA-M
Smiles	ClC(C(=O)[O-])Cl
Isomeric SMILES	C(C(=O)[O-])(Cl)Cl
PubChem CID	25975

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	127.930 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	126.935 Da
Monoisotopic Mass	126.935 Da
Topological Polar Surface Area	40.100 Å²
Heavy Atom Count	6
Formal Charge	-1
Complexity	55.100
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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