3-(Trifluoromethoxy)benzoic acid

C₈H₅F₃O₃CAS 1014-81-9206.12 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₅F₃O₃
Molar mass: 206.12 g/mol
Exact mass: 206.0191 Da
Melting point: 91–92 °C
logP: 2.28Crippen estimate
Polar surface area: 46.5 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 irritation95.9% of notifiers

Aggregated from 49 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

1014-81-9

SMILES

O=C(O)c1cccc(OC(F)(F)F)c1

InChIKey

OKPFIWIMBJNFSE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 3-(trifluoromethoxy)-
m-Anisic acid, α,α,α-trifluoro-

Work with 3-(Trifluoromethoxy)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

3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid70126-48-669 % similar 3-Chloro-5-(trifluoromethoxy)benzoic acid433926-46-666 % similar 4-(Trifluoromethoxy)benzoic acid330-12-166 % similar 3-(Trifluoromethoxy)benzamide658-91-365 % similar 3'-(Trifluoromethoxy)acetophenone170141-63-663 % similar 3-(Trifluoromethoxy)benzoyl chloride86270-03-363 % similar Methyl 3-(trifluoromethoxy)benzoate148438-00-062 % similar 3-Bromo-5-(trifluoromethoxy)benzoicacid453565-90-762 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione326-90-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook