4-Hydroxy-3-(trifluoromethyl)benzoic acid

C₈H₅F₃O₃CAS 220239-68-9206.12 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
logP: 2.11Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

220239-68-9

SMILES

C1=CC(=C(C=C1C(=O)O)C(F)(F)F)O

InChIKey

DPVRVZQEDJVWLS-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-Hydroxy-3-(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

4-Fluoro-3-(trifluoromethyl)benzoic acid67515-55-367 % similar 4'-Hydroxy-3'-(trifluoromethyl)acetophenone149105-11-365 % similar 4-Bromo-3-(trifluoromethyl)benzoic acid161622-14-665 % similar 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-665 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-665 % similar 4-Amino-3-(trifluoromethyl)benzoic acid400-76-065 % similar 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-762 % similar 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-462 % 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 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-0 4-Hydroxy-2-(trifluoromethyl)benzoic acid320-32-1 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione326-90-9

Elsewhere

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