2,4,6-Trichlorobenzoic acid

C₇H₃Cl₃O₂CAS 50-43-1225.45 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₃Cl₃O₂
Molar mass: 225.45 g/mol
Exact mass: 223.9199 Da
Melting point: 162–165 °C
logP: 3.35Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

50-43-1

SMILES

O=C(O)c1c(Cl)cc(Cl)cc1Cl

InChIKey

RAFFVQBMVYYTQS-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 2,4,6-trichloro-

Work with 2,4,6-Trichlorobenzoic 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

2,6-Dichlorobenzoic acid50-30-669 % similar 4-Bromo-2,6-dichlorobenzoic acid232275-51-366 % similar 3,5-Dichlorosalicylic acid320-72-959 % similar 2,4-Dichlorobenzoic acid50-84-058 % similar 3,5-Dichloroanthranilic acid2789-92-658 % similar 3,5-Dichlorobenzoic acid51-36-557 % similar 3,6-Dichloro-1,2,4-benzenetricarboxylic acid137071-78-456 % similar 2,4,6-Trichlorobenzoyl chloride4136-95-255 % similar

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

Same formula

2,3,6-Trichlorobenzoic acid50-31-7 2,3,5-Trichlorobenzoic acid50-73-7 3,4,5-Trichlorobenzoic acid51-39-8

Elsewhere

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