4-Methoxy-3-(trifluoromethyl)benzoic acid

C9H7F3O3CAS 213598-09-5220.15 g/mol

Open in Covalent MOL file
OOOHFFF
Alkyl halideCarboxylic acidEther

Properties

Molecular formula
C9H7F3O3
Molar mass
220.15 g/mol
Exact mass
220.0347 Da
logP
2.41Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 10 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
213598-09-5
SMILES
COc1ccc(C(=O)O)cc1C(F)(F)F
InChIKey
VNWUPESTVBTYJM-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O3/c1-15-7-3-2-5(8(13)14)4-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

2 names
  • Benzoic acid, 4-methoxy-3-(trifluoromethyl)-
  • 4-Methoxy-3-trifluoromethylbenzoic acid

Work with 4-Methoxy-3-(trifluoromethyl)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

4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-268 % similar 4-Methoxy-3-(trifluoromethyl)benzoyl chloride98187-18-966 % similar Veratric acid93-07-265 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-663 % similar 4-Amino-3-(trifluoromethyl)benzoic acid400-76-063 % similar 3-Fluoro-4-methoxybenzoic acid403-20-363 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-162 % similar 4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-960 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-0 2,4,5-Trifluoro-3-methoxy-benzoic acid methyl ester136897-64-8 2-Methoxy-5-(trifluoromethoxy)benzaldehyde145742-65-0 Methyl 2-(trifluoromethoxy)benzoate148437-99-4 Methyl 3-(trifluoromethoxy)benzoate148438-00-0 3-(Trifluoromethoxy)phenylacetic Acid203302-97-0 2-(Trifluoromethoxy)benzeneacetic acid220239-67-8 3-Methoxy-4-(trifluoromethyl)benzoic acid276861-63-3

Elsewhere

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