2-Hydroxy-4-(trifluoromethyl)benzoic acid

C₈H₅F₃O₃CAS 328-90-5206.12 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Phenol

Properties

Molecular formula: C₈H₅F₃O₃
Molar mass: 206.12 g/mol
Exact mass: 206.0191 Da
Melting point: 178 °C
logP: 2.11Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed75% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage75% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H412 Harmful to aquatic life with long lasting effects75% of notifiers

Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

328-90-5

SMILES

O=C(O)c1ccc(C(F)(F)F)cc1O

InChIKey

XMLFPUBZFSJWCN-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)

Weigh it out

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

Names and synonyms

5 names

Benzoic acid, 2-hydroxy-4-(trifluoromethyl)-
2,4-Cresotic acid, α,α,α-trifluoro-
4-(Trifluoromethyl)salicylic acid
4-Trifluoromethyl-2-hydroxybenzoic acid
p-(Trifluoromethyl)salicylic acid

Work with 2-Hydroxy-4-(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

2-Hydroxy-5-trifluoromethyl benzoic acid79427-88-676 % similar 4-(Trifluoromethyl)phthalic acid835-58-573 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-269 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-867 % similar 4-(Trifluoromethyl)anthranilic acid402-13-167 % similar 2-Chloro-4-trifluoromethylbenzoic acid23228-45-765 % similar 2-Bromo-4-(trifluoromethyl)benzoic acid328-89-265 % similar 2-Iodo-4-trifluoromethyl-benzoic acid54507-44-765 % 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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