2,4,5-Trifluoro-3-methoxybenzoic acid

C₈H₅F₃O₃CAS 112811-65-1206.12 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₅F₃O₃
Molar mass: 206.12 g/mol
Exact mass: 206.0191 Da
logP: 1.81Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Identifiers

CAS number

112811-65-1

SMILES

COc1c(F)c(F)cc(C(=O)O)c1F

InChIKey

YVJHZWWMKFQKDC-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 2,4,5-trifluoro-3-methoxy-
3-Methoxy-2,4,5-trifluorobenzoic acid

Work with 2,4,5-Trifluoro-3-methoxybenzoic 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

3,4-Difluoro-2-methoxybenzoic acid875664-52-168 % similar 3-(Difluoromethoxy)-2,4,5-trifluorobenzoic acid128426-86-867 % similar 2,4,5-Trifluoro-3-methoxybenzoyl chloride112811-66-264 % similar 2,3,4,5-Tetrafluorobenzoic acid1201-31-663 % similar 2,4,5-Trifluoro-3-methylbenzoic acid112822-85-261 % similar 3-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-758 % similar 2,3,5,6-Tetrafluoroanisole2324-98-358 % similar 3-Fluoro-2-methoxybenzoic acid106428-05-157 % similar

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

Same formula

3-(Trifluoromethoxy)benzoic acid1014-81-9 3-Methoxy-2,4,5-trifluorobenzoic acid11281-65-5 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-0 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione326-90-9 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-5 4-(Trifluoromethoxy)benzoic acid330-12-1

Elsewhere

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