2-(Trifluoromethoxy)benzoic acid

C₈H₅F₃O₃CAS 1979-29-9206.12 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
logP: 2.28Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed82.6% of notifiers
H315 Causes skin irritation17.4% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation15.2% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

1979-29-9

SMILES

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

InChIKey

JMYSPFGUBNENSE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-(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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-(Trifluoromethoxy)benzoic acid150436-84-3

Similar compounds

2-(Trifluoromethoxy)terephthalic acid175278-21-465 % similar 2-(Trifluoromethoxy)benzamide127979-74-263 % similar 2-(Trifluoromethoxy)benzoyl chloride162046-61-961 % similar 2'-(Trifluoromethoxy)acetophenone220227-93-061 % similar Methyl 2-(trifluoromethoxy)benzoate148437-99-458 % similar 2-Methoxybenzoic acid529-75-957 % similar o-Anisic acid579-75-957 % similar 2-(Difluoromethoxy)benzoic acid97914-59-557 % 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 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

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