4-Methoxy-3-(trifluoromethyl)benzoic acid

C₉H₇F₃O₃CAS 213598-09-5220.15 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₉H₇F₃O₃
Molar mass: 220.15 g/mol
Exact mass: 220.0347 Da
logP: 2.41Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Identifiers

CAS number

213598-09-5

SMILES

COc1ccc(C(=O)O)cc1C(F)(F)F

InChIKey

VNWUPESTVBTYJM-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3O3/c1-15-7-3-2-5(8(13)14)4-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)

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

Names and synonyms

2 names

Benzoic acid, 4-methoxy-3-(trifluoromethyl)-
4-Methoxy-3-trifluoromethylbenzoic acid

Work with 4-Methoxy-3-(trifluoromethyl)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

Veratric acid93-07-265 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-663 % similar 4-Amino-3-(trifluoromethyl)benzoic acid400-76-063 % similar 3-Fluoro-4-methoxybenzoic acid403-20-363 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-162 % similar 3-Amino-4-methoxybenzoic acid2840-26-860 % similar Isovanillic acid645-08-960 % similar 4-(1,1-Dimethylethyl)-3-methoxybenzoic acid79822-46-160 % similar

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

Same formula

4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-0 2,4,5-Trifluoro-3-methoxy-benzoic acid methyl ester136897-64-8 2-Methoxy-5-(trifluoromethoxy)benzaldehyde145742-65-0 Methyl 2-(trifluoromethoxy)benzoate148437-99-4 Methyl 3-(trifluoromethoxy)benzoate148438-00-0 2-(Trifluoromethoxy)benzeneacetic acid220239-67-8 4-(Trifluoromethyl)mandelic acid395-35-7 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-1

Elsewhere

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