5-(3-(Trifluoromethyl)phenyl)-2-furoic acid

C12H7F3O3CAS 54022-99-0256.18 g/mol

Open in Covalent MOL file
FFFOOOH
Alkyl halideCarboxylic acid

Properties

Molecular formula
C12H7F3O3
Molar mass
256.18 g/mol
Exact mass
256.0347 Da
logP
3.66Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 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
54022-99-0
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C(=O)O
InChIKey
ADRFTNFHVKVATK-UHFFFAOYSA-N
InChI
InChI=1S/C12H7F3O3/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)

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Names and synonyms

1 names
  • 5-[3-(Trifluoromethyl)phenyl]-2-furoic acid

Work with 5-(3-(Trifluoromethyl)phenyl)-2-furoic 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-(3-Chlorophenyl)-2-furancarboxylic acid41019-44-763 % similar 3'-Trifluoromethylbiphenyl-3-carboxylic acid168619-05-460 % similar 5-Phenylfuran-2-carboxylic acid52938-97-360 % similar 3'-Trifluoromethylbiphenyl-4-carboxylic acid195457-70-659 % similar 5-(3-Nitro-phenyl)-furan-2-carboxylic acid13130-13-755 % similar 3-(Trifluoromethyl)benzoic acid454-92-255 % similar 5-(3-Trifluoromethyl-phenyl)-furan-2-carbaldehyde52130-30-054 % similar 5-(4-Chlorophenyl)-2-furoic acid41019-45-852 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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