chempirical

3,6-Dichloro-1,2,4-benzenetricarboxylic acid

C9H4Cl2O6CAS 137071-78-4279.02 g/mol

Open in Covalent MOL file
OHOClOOHOOHCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H4Cl2O6
Molar mass
279.02 g/mol
Exact mass
277.9385 Da
logP
2.09Crippen estimate
Polar surface area
111.9 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3

Identifiers

CAS number
137071-78-4
SMILES
O=C(O)c1cc(Cl)c(C(=O)O)c(C(=O)O)c1Cl
InChIKey
WFLALXNBVTWGKP-UHFFFAOYSA-N
InChI
InChI=1S/C9H4Cl2O6/c10-3-1-2(7(12)13)6(11)5(9(16)17)4(3)8(14)15/h1H,(H,12,13)(H,14,15)(H,16,17)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 1,2,4-Benzenetricarboxylic acid, 3,6-dichloro-
  • 3,6-Dichlorotrimellitic acid
  • 2,5-Dichloro-1,3,4-benzenetricarboxylic acid

Work with 3,6-Dichloro-1,2,4-benzenetricarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3,4,5-Tetrachlorobenzoic acid50-74-868 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-162 % similar 4,5-Dichlorophthalic acid56962-08-462 % similar 2,3,6-Trichlorobenzoic acid50-31-759 % similar 2,3,5-Trichlorobenzoic acid50-73-759 % similar 2,3-Dichlorobenzoic acid50-45-358 % similar 2,3,5-Trichloro-6-hydroxybenzoic acid40932-60-357 % similar 2,4,6-Trichlorobenzoic acid50-43-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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