4-Methoxy-2-(trifluoromethyl)benzoic acid

C₉H₇F₃O₃CAS 127817-85-0220.15 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₉H₇F₃O₃
Molar mass: 220.15 g/mol
Exact mass: 220.0347 Da
logP: 2.41Crippen 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 irritation100% of notifiers

Aggregated from 6 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

127817-85-0

SMILES

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

InChIKey

MLCRFQSWSHKLDP-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3O3/c1-15-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H,13,14)

Weigh it out

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

Work with 4-Methoxy-2-(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-Methoxyphthalic acid1885-13-865 % similar 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-063 % similar 2-Fluoro-4-methoxybenzoic acid394-42-363 % similar 4-Methoxysalicylic acid2237-36-762 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-262 % similar 2-Amino-4-methoxybenzoic acid4294-95-562 % similar 2,4-Dimethoxybenzoic acid91-52-162 % similar 4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-5 2-(Trifluoromethoxy)benzeneacetic acid220239-67-8 3-Methoxy-4-(trifluoromethyl)benzoic acid276861-63-3

Elsewhere

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