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

C₈H₄Cl₂O₄CAS 13799-90-1235.02 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

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)

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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 2,3,4,5-Tetrachlorobenzoic acid50-74-867 % similar 2,5-Dichlorobenzoic acid50-79-367 % similar 3-Chlorosalicylic acid1829-32-964 % similar 5-Chloro-2,4-difluorobenzoic acid130025-33-162 % similar 3,6-Dichloro-1,2,4-benzenetricarboxylic acid137071-78-462 % similar 2-Chloro-4-hydroxybenzoic acid56363-84-962 % 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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