Methyl 3-trifluoromethylbenzoate
Properties
- Molecular formula
- C9H7F3O2
- Molar mass
- 204.15 g/mol
- Exact mass
- 204.0398 Da
- Boiling point
- 93.5–94.5 °C
- logP
- 2.49Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Identifiers
CAS number
2557-13-3SMILES
COC(=O)c1cccc(C(F)(F)F)c1InChIKey
QQHNNQCWKYFNAC-UHFFFAOYSA-NInChI
InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Benzoic acid, 3-(trifluoromethyl)-, methyl ester
- m-Toluic acid, α,α,α-trifluoro-, methyl ester
- Methyl m-trifluoromethylbenzoate
- 3-Trifluoromethylbenzoic acid methyl ester
Work with Methyl 3-trifluoromethylbenzoate
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Methyl 3,5-bistrifluoromethylbenzoate26107-80-271 % similar
Ethyl 3-(trifluoromethyl)benzoate76783-59-067 % similar
Dimethyl isophthalate1459-93-466 % similar
Methyl m-fluorobenzoate455-68-561 % similar
3′-(Trifluoromethyl)acetophenone349-76-859 % similar
m-Chlorobenzoic acid methyl ester2905-65-957 % similar
3-(Trifluoromethyl)benzoyl fluoride328-99-457 % similar
Methyl 3-bromobenzoate618-89-357 % 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
4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-6
[2-(Trifluoromethyl)phenyl]acetic acid3038-48-0
4-(Trifluoromethyl)benzeneacetic acid32857-62-8
[3-(Trifluoromethyl)phenyl]acetic acid351-35-9