3-Chloro-4-(trifluoromethoxy)benzoic acid

C₈H₄ClF₃O₃CAS 158580-93-9240.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₄ClF₃O₃
Molar mass: 240.56 g/mol
Exact mass: 239.9801 Da
logP: 2.94Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Identifiers

CAS number

158580-93-9

SMILES

C1=CC(=C(C=C1C(=O)O)Cl)OC(F)(F)F

InChIKey

QGVQWEOEEXGRSD-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClF3O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)

Weigh it out

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

Names and synonyms

1 names

3-Chloro-4-(trifluoromethoxy)benzoicacid

Work with 3-Chloro-4-(trifluoromethoxy)benzoic 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-(Trifluoromethoxy)terephthalic acid175278-21-465 % similar 3-Chloro-4-methoxybenzoic acid37908-96-663 % similar 4-Amino-3-(trifluoromethoxy)benzoic acid175278-22-562 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-959 % similar 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-257 % similar 3,4-Dichlorobenzoic acid51-44-557 % similar 4-(Trifluoromethoxy)benzoic acid330-12-156 % similar 3-Chloro-4-fluorobenzoic acid403-16-755 % similar

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

Same formula

3-Chloro-5-(trifluoromethoxy)benzoic acid433926-46-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook