chempirical

Methyl 4-(trifluoromethyl)benzoate

C9H7F3O2CAS 2967-66-0204.15 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
2967-66-0
SMILES
COC(=O)C1=CC=C(C=C1)C(F)(F)F
InChIKey
VAZWXPJOOFSNLB-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3

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Names and synonyms

1 names
  • Methyl 4-trifluoromethylbenzoate

Work with Methyl 4-(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

4-Trifluoromethylbenzoic anhydride25753-16-670 % similar Methyl 3,5-bistrifluoromethylbenzoate26107-80-269 % similar Dimethyl terephthalate120-61-667 % similar Methyl 3-trifluoromethylbenzoate2557-13-366 % similar Methyl 4-tert-butylbenzoate26537-19-966 % similar Ethyl 4-trifluoromethylbenzoate583-02-863 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-560 % similar Methyl 3-bromo-5-(trifluoromethyl)benzoate187331-46-059 % 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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