3-Hydroxy-5-(trifluoromethyl)benzoic acid

C8H5F3O3CAS 328-69-8206.12 g/mol

Open in Covalent MOL file
FFFOHOOH
Alkyl halideCarboxylic acidPhenol

Properties

Molecular formula
C8H5F3O3
Molar mass
206.12 g/mol
Exact mass
206.0191 Da
logP
2.11Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
328-69-8
SMILES
C1=C(C=C(C=C1C(F)(F)F)O)C(=O)O
InChIKey
BJUOAPFXYPEEMK-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3,12H,(H,13,14)

Weigh it out

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

Work with 3-Hydroxy-5-(trifluoromethyl)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

3,5-Bis(trifluoromethyl)benzoic acid725-89-377 % similar 3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-566 % similar 3-Bromo-5-(trifluoromethyl)benzoic acid328-67-666 % similar 3-Amino-5-(trifluoromethyl)benzoic acid328-68-764 % similar 3-Chloro-5-(trifluoromethyl)benzoic acid53985-49-264 % similar 5-Hydroxyisophthalic acid618-83-763 % similar 3,5-Dihydroxybenzoic acid99-10-563 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-159 % 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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