3-(Trifluoromethoxy)benzoic acid

C₈H₅F₃O₃CAS 1014-81-9206.12 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₅F₃O₃
Molar mass: 206.12 g/mol
Exact mass: 206.0191 Da
Melting point: 91–92 °C
logP: 2.28Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Identifiers

CAS number

1014-81-9

SMILES

O=C(O)c1cccc(OC(F)(F)F)c1

InChIKey

OKPFIWIMBJNFSE-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 3-(trifluoromethoxy)-
m-Anisic acid, α,α,α-trifluoro-

Work with 3-(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

3-Phenoxybenzoic acid3739-38-661 % similar 3-Methoxybenzoic acid586-38-959 % similar Isophthalic acid121-91-556 % similar 5-Trifluoromethoxysalicylic acid129644-57-156 % similar 3-(Trifluoromethyl)benzoic acid454-92-255 % similar 3-Ethoxybenzoic acid621-51-255 % similar 3-(Acetyloxy)benzoic acid6304-89-855 % similar 4-Amino-3-(trifluoromethoxy)benzoic acid175278-22-555 % similar

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

Same formula

2,4,5-Trifluoro-3-methoxybenzoic acid112811-65-1 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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