Methyl 4-(trifluoromethoxy)benzoate

C₉H₇F₃O₃CAS 780-31-4220.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ether

Properties

Molecular formula: C₉H₇F₃O₃
Molar mass: 220.15 g/mol
Exact mass: 220.0347 Da
logP: 2.37Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

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

780-31-4

SMILES

COC(=O)C1=CC=C(C=C1)OC(F)(F)F

InChIKey

JFFLBWZTJAWGNP-UHFFFAOYSA-N

InChI

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

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Work with Methyl 4-(trifluoromethoxy)benzoate

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

Dimethyl terephthalate120-61-662 % similar Methyl anisate121-98-261 % similar Methyl 4-(trifluoromethyl)benzoate2967-66-060 % similar 1-[4-(Trifluoromethoxy)phenyl]ethanone85013-98-560 % similar 2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester773873-95-358 % similar 4-(Trifluoromethoxy)benzamide456-71-357 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-556 % similar Methyl 4-fluorobenzoate403-33-856 % 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 3-(Trifluoromethoxy)phenylacetic Acid203302-97-0 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-5 2-(Trifluoromethoxy)benzeneacetic acid220239-67-8

Elsewhere

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