Dichloroacetic acid

CAT: 0063-32742152-1kgSize: 1 KgDry Ice: NoHazardous: No

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CAT#:0063-32742152-1kgSize:1 Kg

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CAS Number

79-43-6

Molecular Formula

CHCl2COOH

Molecular Weight

128.94

Formulation

CHCl2COOH

Chemical Information

Dichloroacetic Acid

Dichloroacetic Acid can cause cancer, developmental toxicity and male reproductive toxicity according to The Environmental Protection Agency (EPA).

CAS Number	79-43-6
PubChem CID	6597
IUPAC Name	2,2-dichloroacetic acid
Molecular Formula	C2H2Cl2O2
Molecular Weight	128.94
XLogP	0.9
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	60

SMILES

C(C(=O)O)(Cl)Cl

InChI

InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

InChIKey

JXTHNDFMNIQAHM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79-43-6

CID: 6597

Formula: C2H2Cl2O2

MW: 128.94

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.94
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	127.9431847
Monoisotopic Mass	127.9431847
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	60.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
18131235	Mercaptosuccinic acid (Thiomalic acid)
14299627	Mercaptoacetic acid (Thioglycolic acid)
64200302-500g	Octanoic acid (Caprylic acid)
64200302	Octanoic acid (Caprylic acid)
14299627-1kg	Mercaptoacetic acid (Thioglycolic acid)
18131235-100g	Mercaptosuccinic acid (Thiomalic acid)
14633379-250g	Homophthalic acid (2-Carboxyphenylacetic acid)
39596039-01	N-Acetylneuraminic acid (Sialic acid)
39596039-1g	N-Acetylneuraminic acid (Sialic acid)
14633379-01	Homophthalic acid (2-Carboxyphenylacetic acid)

Catalog	Name
TRC-D431825-1G	Dichloroacetic Acid
S-1285	Dichloroacetic acid - 1ML
TRC-D431826-10MG	Dichloroacetic Acid-d2
TRC-D431829-100MG	Dichloroacetic Acid-d1
D13190-01	Dichloroacetic acid 99%
AAA11654-01	Dichloroacetic Acid Methyl Ester
12088-01	Dichloroacetic Acid pure, 99%
0976B 02500	Dichloroacetic Acid 99% Extrapure
GE0235-100g	Dichloroacetic acid sodium salt
NC-0409-N002.5-001	10% Dichloroacetic acid in toluene