5-Trifluoromethoxysalicylic acid

C8H5F3O4CAS 129644-57-1222.12 g/mol

Open in Covalent MOL file
OFFFOOHOH
Alkyl halideCarboxylic acidEtherPhenol

Properties

Molecular formula
C8H5F3O4
Molar mass
222.12 g/mol
Exact mass
222.0140 Da
logP
1.99Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
129644-57-1
SMILES
C1=CC(=C(C=C1OC(F)(F)F)C(=O)O)O
InChIKey
HNYMLXYADOZCNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)

Weigh it out

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

Names and synonyms

1 names
  • 2-Hydroxy-5-(trifluoromethoxy)benzoic acid

Work with 5-Trifluoromethoxysalicylic 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-Fluoro-5-(trifluoromethoxy)benzoic acid886497-85-469 % similar 2-Amino-5-(trifluoromethoxy)benzoic acid83265-56-968 % similar 2-Methoxy-5-(trifluoromethoxy)benzoic acid191604-88-364 % similar 5-Methoxysalicylic acid2612-02-462 % similar 4-(Trifluoromethoxy)benzoic acid330-12-158 % similar 2-Hydroxy-5-trifluoromethyl benzoic acid79427-88-657 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-956 % similar 4-Hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylic acid175203-86-854 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook