Methyl 2-(trifluoromethyl)benzoate

C₉H₇F₃O₂CAS 344-96-7204.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₉H₇F₃O₂
Molar mass: 204.15 g/mol
Exact mass: 204.0398 Da
logP: 2.49Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation16.7% 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

344-96-7

SMILES

COC(=O)C1=CC=CC=C1C(F)(F)F

InChIKey

JLCAMDSWNZBTEE-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h2-5H,1H3

Weigh it out

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

Work with Methyl 2-(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-methyl-3-(trifluoromethyl)benzoate346603-63-272 % similar Ethyl o-(trifluoromethyl)benzoate577-62-865 % similar Dimethyl phthalate131-11-363 % similar Methyl 4-(trifluoromethyl)nicotinate175204-82-763 % similar Methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate212755-77-662 % similar 2'-(Trifluoromethyl)acetophenone17408-14-959 % similar Methyl 2-(trifluoromethoxy)benzoate148437-99-458 % similar Methyl 2-fluorobenzoate394-35-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxy-2-(trifluoromethyl)benzaldehyde106312-36-1 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-0 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-5 2-Methoxy-4-(trifluoromethyl)benzaldehyde132927-09-4 2-Methoxy-5-(trifluoromethyl)benzaldehyde146539-83-5 4'-Hydroxy-3'-(trifluoromethyl)acetophenone149105-11-3 3'-(Trifluoromethoxy)acetophenone170141-63-6 2'-(Trifluoromethoxy)acetophenone220227-93-0

Elsewhere

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