Methyl 3-(trifluoromethoxy)benzoate

C9H7F3O3CAS 148438-00-0220.15 g/mol

Open in Covalent MOL file
OOOFFF
Alkyl halideEsterEther

Properties

Molecular formula
C9H7F3O3
Molar mass
220.15 g/mol
Exact mass
220.0347 Da
logP
2.37Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, 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, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number
148438-00-0
SMILES
COC(=O)C1=CC(=CC=C1)OC(F)(F)F
InChIKey
YWSQRIKZJLRGPT-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3

Weigh it out

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

Work with Methyl 3-(trifluoromethoxy)benzoate

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

Methyl 4-(trifluoromethoxy)benzoate780-31-469 % similar Methyl m-methoxybenzoate5368-81-067 % similar 3'-(Trifluoromethoxy)acetophenone170141-63-666 % similar Dimethyl isophthalate1459-93-464 % similar 3-(Trifluoromethoxy)benzamide658-91-363 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-962 % similar Methyl 3-(trifluoromethyl)benzoate2557-13-362 % similar 3-(Trifluoromethoxy)benzoyl chloride86270-03-362 % 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 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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