Methyl 2-methyl-3-(trifluoromethyl)benzoate

C10H9F3O2CAS 346603-63-2218.18 g/mol

Open in Covalent MOL file
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Alkyl halideEster

Properties

Molecular formula
C10H9F3O2
Molar mass
218.18 g/mol
Exact mass
218.0555 Da
logP
2.80Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
346603-63-2
SMILES
CC1=C(C=CC=C1C(F)(F)F)C(=O)OC
InChIKey
KFJGSNVBDYRBAD-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O2/c1-6-7(9(14)15-2)4-3-5-8(6)10(11,12)13/h3-5H,1-2H3

Weigh it out

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Work with Methyl 2-methyl-3-(trifluoromethyl)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 2-(trifluoromethyl)benzoate344-96-772 % similar 2-Methyl-3-(trifluoromethyl)benzoic acid62089-35-460 % similar Methyl 3-amino-2-methylbenzoate18583-89-659 % similar 3-Bromo-2-methyl-benzoic acid methyl ester99548-54-659 % similar Methyl 3-hydroxy-2-methylbenzoate55289-05-957 % similar Methyl 4-(trifluoromethyl)nicotinate175204-82-753 % similar Methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate212755-77-652 % similar Dimethyl phthalate131-11-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-2 3-(4-(Trifluoromethyl)phenyl)propionic Acid53473-36-2 Ethyl o-(trifluoromethyl)benzoate577-62-8 Ethyl 4-trifluoromethylbenzoate583-02-8 3-(3-Trifluoromethylphenyl)propanoic acid585-50-2 Ethyl 3-(trifluoromethyl)benzoate76783-59-0 2-(Trifluoromethyl)benzenepropanoic acid94022-99-8

Elsewhere

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