chempirical

2-(Trifluoromethoxy)benzoic acid

C8H5F3O3CAS 1979-29-9206.12 g/mol

Open in Covalent MOL file
OOHOFFF
Alkyl halideCarboxylic acidEther

Properties

Molecular formula
C8H5F3O3
Molar mass
206.12 g/mol
Exact mass
206.0191 Da
logP
2.28Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
1979-29-9
SMILES
C1=CC=C(C(=C1)C(=O)O)OC(F)(F)F
InChIKey
JMYSPFGUBNENSE-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

Weigh it out

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

Work with 2-(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

2-(Trifluoromethoxy)benzamide127979-74-263 % similar O-Anisic acid579-75-957 % similar 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid126120-85-256 % similar 2-(Trifluoromethoxy)benzoic hydrazide175277-19-756 % similar 2-Phenoxybenzoic acid2243-42-756 % similar 2-(Carboxymethoxy)benzoic acid635-53-055 % similar 2-(Trifluoromethoxy)benzeneacetic acid220239-67-854 % similar Phthalic acid88-99-353 % 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-(Trifluoromethoxy)benzoic acid150436-84-3 4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-9 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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