4-(Trifluoromethoxy)benzoic acid

C₈H₅F₃O₃CAS 330-12-1206.12 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: 152 °C
logP: 2.28Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Identifiers

CAS number

330-12-1

SMILES

O=C(O)c1ccc(OC(F)(F)F)cc1

InChIKey

RATSANVPHHXDCT-UHFFFAOYSA-N

InChI

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

3 names

Benzoic acid, 4-(trifluoromethoxy)-
p-Anisic acid, α,α,α-trifluoro-
p-(Trifluoromethoxy)benzoic acid

Work with 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

4-(1,1,2,2-Tetrafluoroethoxy)benzoic acid10009-25-366 % similar 4,4′-Oxybis[benzoic acid]2215-89-662 % similar 4-Trifluoromethoxybenzoyl chloride36823-88-859 % similar 1-[4-(Trifluoromethoxy)phenyl]ethanone85013-98-559 % similar 5-Trifluoromethoxysalicylic acid129644-57-158 % similar 4-Amino-3-(trifluoromethoxy)benzoic acid175278-22-556 % similar Terephthalic acid100-21-056 % similar P-Anisic acid100-09-455 % similar

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

Same formula

3-(Trifluoromethoxy)benzoic acid1014-81-9 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

Elsewhere

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