5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid

C₁₂H₆ClF₃O₃CAS 175276-60-5290.62 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₂H₆ClF₃O₃
Molar mass: 290.62 g/mol
Exact mass: 289.9958 Da
logP: 4.32Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

175276-60-5

SMILES

O=C(O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F

InChIKey

BQUIEVOFWHVZAW-UHFFFAOYSA-N

InChI

InChI=1S/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)

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Names and synonyms

3 names

5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furancarboxylic acid
3-Furancarboxylic acid, 5-(4-chlorophenyl)-2-(trifluoromethyl)-
5-(4-Chlorophenyl)-2-trifluoromethylfuran-3-carboxylic acid

Work with 5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic 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

5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride175276-61-670 % similar Ethyl 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate175276-59-261 % similar 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-053 % similar 5-Chloro-2-(trifluoromethyl)benzoic acid654-98-853 % similar 5-(4-Chlorophenyl)-2-furoic acid41019-45-851 % similar 5-(4-Chlorophenyl)isoxazole-3-carboxylic acid33282-22-348 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-747 % similar 4'-Chloro-biphenyl-2-carboxylic acid7079-15-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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