4-(Trifluoromethoxy)benzoic acid

C8H5F3O3CAS 330-12-1206.12 g/mol

Open in Covalent MOL file
OHOOFFF
Alkyl halideCarboxylic acidEther

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 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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-(Trifluoromethoxy)benzamide456-71-361 % similar 2-(Trifluoromethoxy)terephthalic acid175278-21-459 % similar 3-Chloro-5-(trifluoromethoxy)benzoic acid433926-46-659 % similar 3-Bromo-5-(trifluoromethoxy)benzoicacid453565-90-759 % similar 4-Trifluoromethoxybenzoyl chloride36823-88-859 % similar 1-[4-(Trifluoromethoxy)phenyl]ethanone85013-98-559 % 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 2-(Trifluoromethoxy)benzoic acid1979-29-9 4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-9 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-0 4-Hydroxy-2-(trifluoromethyl)benzoic acid320-32-1

Elsewhere

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