3,4,5-Trichlorobenzoic acid

C₇H₃Cl₃O₂CAS 51-39-8225.45 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: 210–210.5 °C
logP: 3.35Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

51-39-8

SMILES

O=C(O)c1cc(Cl)c(Cl)c(Cl)c1

InChIKey

ICUICNRYLHKQGS-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

1 names

Benzoic acid, 3,4,5-trichloro-

Work with 3,4,5-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

3,5-Dichloro-4-hydroxybenzoic acid3336-41-268 % similar 4-Amino-3,5-dichlorobenzoic acid56961-25-266 % similar 3,4-Dichlorobenzoic acid51-44-562 % similar 2,3,4,5-Tetrachlorobenzoic acid50-74-860 % similar Trimesic acid554-95-058 % similar 3,5-Dichlorobenzoic acid51-36-557 % similar 3-Chloro-4-hydroxybenzoic acid3964-58-756 % similar 2,3-Dichlorobenzoic acid50-45-355 % similar

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

Same formula

2,3,6-Trichlorobenzoic acid50-31-7 2,4,6-Trichlorobenzoic acid50-43-1 2,3,5-Trichlorobenzoic acid50-73-7

Elsewhere

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