Dichloroacetic anhydride

CAT: 0926-EAA12430-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-EAA12430-01Size:0.25 g

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CAS Number

4124-30-5

MDL Number

MFCD00000842

Smiles

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

Molecular Formula

C4H2Cl4O3

Molecular Weight

239.9 g/mol

Controlled

Chemical Information

Acetic acid, 2,2-dichloro-, 1,1'-anhydride

metabolite of trichloroethene

CAS Number	4124-30-5
PubChem CID	77772
IUPAC Name	(2,2-dichloroacetyl) 2,2-dichloroacetate
Molecular Formula	C4H2Cl4O3
Molecular Weight	239.9
XLogP	2.6
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	11
Formal Charge	0
Complexity	149

SMILES

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

InChI

InChI=1S/C4H2Cl4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H

InChIKey

RQHMQURGSQBBJY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4124-30-5

CID: 77772

Formula: C4H2Cl4O3

MW: 239.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	239.9
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	239.872855
Monoisotopic Mass	237.875805
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	149
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
AAA11654-01	Dichloroacetic Acid Methyl Ester
FI01742-01	Isatoic anhydride
FD11051-01	Diglycolic anhydride
FC47323-01	Citraconic anhydride
FT36717-01	Trimellitic anhydride
FS165392	Suberic anhydride
FP34614-01	Propionic anhydride
BAA76046-01	Diphenylacetic Anhydride
BAA46839-01	Isovaleric Anhydride
BAA13115	Phenylsuccinic anhydride

Catalog	Name
4124-30-5	DICHLOROACETIC ANHYDRIDE
D13210	Dichloroacetic anhydride 96%
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%
12088-01	Dichloroacetic Acid pure, 99%
38838782-100g	Dichloroacetic acid sodium salt
0976B 02500	Dichloroacetic Acid 99% Extrapure