2,5-Dichloro-1,4-benzenedicarboxylic acid

C8H4Cl2O4CAS 13799-90-1235.02 g/mol

Open in Covalent MOL file
OHOClOOHCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H4Cl2O4
Molar mass
235.02 g/mol
Exact mass
233.9487 Da
Melting point
306 °C
logP
2.39Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13799-90-1
SMILES
O=C(O)c1cc(Cl)c(C(=O)O)cc1Cl
InChIKey
LMOSYFZLPBHEOW-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)

Weigh it out

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

Names and synonyms

5 names
  • 1,4-Benzenedicarboxylic acid, 2,5-dichloro-
  • Terephthalic acid, 2,5-dichloro-
  • 2,5-Dichloroterephthalic acid
  • NSC 59392
  • 2,5-Dichloro-4-carboxybenzoic acid

Work with 2,5-Dichloro-1,4-benzenedicarboxylic 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-Chloro-4,5-difluorobenzoic acid110877-64-070 % similar 2,4-Dichlorobenzoic acid50-84-070 % similar 2,4-Dichloro-5-fluorobenzoic acid86522-89-668 % similar 2-Amino-4,5-dichlorobenzoic acid20776-61-867 % similar 2,3,4,5-Tetrachlorobenzoic acid50-74-867 % similar 2,5-Dichlorobenzoic acid50-79-367 % similar 2-Chlorobenzoic acid118-91-265 % similar 3-Chlorosalicylic acid1829-32-964 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,5-Dichlorophthalic acid56962-08-4

Elsewhere

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