2-Methoxy-5-(trifluoromethoxy)benzoic acid

C₉H₇F₃O₄CAS 191604-88-3236.15 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₉H₇F₃O₄
Molar mass: 236.15 g/mol
Exact mass: 236.0296 Da
logP: 2.29Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

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

Aggregated from 5 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

191604-88-3

SMILES

COC1=C(C=C(C=C1)OC(F)(F)F)C(=O)O

InChIKey

HURBWIHJHDFCGU-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3O4/c1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)

Weigh it out

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

Work with 2-Methoxy-5-(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

2,5-Dimethoxybenzoic acid2785-98-071 % similar 2-Amino-5-(trifluoromethoxy)benzoic acid83265-56-967 % similar 5-Trifluoromethoxysalicylic acid129644-57-164 % similar 2-Fluoro-5-(trifluoromethoxy)benzoic acid886497-85-464 % similar 5-Fluoro-2-methoxybenzoic acid394-04-760 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-159 % similar 2-Methoxy-5-methylbenzoic acid25045-36-757 % similar 5-Bromo-2-methoxybenzoic acid2476-35-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-(Trifluoromethoxy)phenoxy)acetic acid72220-50-9

Elsewhere

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