chempirical

Methyl 2-(trifluoromethyl)benzoate

C9H7F3O2CAS 344-96-7204.15 g/mol

Open in Covalent MOL file
OOFFF
Alkyl halideEster

Properties

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

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 β-oxo-2-(trifluoromethyl)benzenepropanoate212755-77-662 % similar 1-[2-(Trifluoromethyl)phenyl]ethanone17408-14-959 % 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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