3-Chloro-2,4,5,6-tetrafluorobenzoic acid

C₇HClF₄O₂CAS 5360-81-6228.53 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇HClF₄O₂
Molar mass: 228.53 g/mol
Exact mass: 227.9601 Da
logP: 2.59Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

5360-81-6

SMILES

C1(=C(C(=C(C(=C1F)Cl)F)F)F)C(=O)O

InChIKey

FYAPWZAOGRABCC-UHFFFAOYSA-N

InChI

InChI=1S/C7HClF4O2/c8-2-3(9)1(7(13)14)4(10)6(12)5(2)11/h(H,13,14)

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Work with 3-Chloro-2,4,5,6-tetrafluorobenzoic 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

Pentafluorobenzoic acid602-94-872 % similar Tetrafluoroisophthalic acid1551-39-969 % similar 2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-868 % similar Tetrafluorophthalic acid652-03-965 % similar Tetrafluoro-4-hydroxybenzoic acid652-34-657 % similar Chlorthal2136-79-056 % similar 2,3,5,6-Tetrafluoro-4-methylbenzoic acid652-32-455 % similar 4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-455 % similar

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

Same formula

2,3,4,5-Tetrafluoro-6-chlorobenzoic acid1868-80-0

Elsewhere

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