3-Methoxy-2,4,5-trifluorobenzoic acid

C₈H₅F₃O₃CAS 11281-65-5206.12 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₅F₃O₃
Molar mass: 206.12 g/mol
Exact mass: 206.0191 Da
logP: 1.81Crippen 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 irritation97.8% of notifiers

Aggregated from 46 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

11281-65-5

SMILES

COC1=C(C(=CC(=C1F)F)C(=O)O)F

InChIKey

YVJHZWWMKFQKDC-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

2,4,5-Trifluoro-3-methoxybenzoic acid

Work with 3-Methoxy-2,4,5-trifluorobenzoic 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.

2,4,5-Trifluoro-3-methoxybenzoic acid112811-65-1

Similar compounds

2,4-Difluoro-3-methoxybenzoic acid178974-97-568 % similar 3,4-Difluoro-2-methoxybenzoic acid875664-52-168 % similar 3-(Difluoromethoxy)-2,4,5-trifluorobenzoic acid128426-86-867 % similar 2,4,5-Trifluoro-3-methoxybenzoyl chloride112811-66-264 % similar 2,4,5-Trifluoro-3-methoxy-benzoic acid methyl ester136897-64-864 % similar 2,3,4,5-Tetrafluorobenzoic acid1201-31-663 % similar 2,4,5-Trifluoro-3-methylbenzoic acid112822-85-261 % similar 5-Methoxy-2,3,4-trifluorobenzoic acid38233-47-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Trifluoromethoxy)benzoic acid1014-81-9 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