4-(Trifluoroacetyl)benzoic acid

C₉H₅F₃O₃CAS 58808-59-6218.13 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ketone

Properties

Molecular formula: C₉H₅F₃O₃
Molar mass: 218.13 g/mol
Exact mass: 218.0191 Da
logP: 2.13Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

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

Aggregated from 45 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

58808-59-6

SMILES

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

InChIKey

WLTZCRCZDLLXQP-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)

Weigh it out

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

Work with 4-(Trifluoroacetyl)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

Terephthalic acid100-21-060 % similar 2,2,2,4′-Tetrafluoroacetophenone655-32-360 % similar 2,2,2-Trifluoro-1-phenylethanone434-45-759 % similar 4'-Bromo-2,2,2-trifluoroacetophenone16184-89-758 % similar 1-(4-Aminophenyl)-2,2,2-trifluoroethanone23516-79-258 % similar 1-(4-Chlorophenyl)-2,2,2-trifluoroethanone321-37-958 % similar 4-(Trifluoroacetyl)toluene394-59-258 % similar 4-(Trifluoromethyl)benzoic acid455-24-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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