Methyl 3-(trifluoromethyl)benzoate
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
Hazards
Warning
- H226 Flammable liquid and vapor87.2% of notifiers
- H315 Causes skin irritation97.9% of notifiers
- H319 Causes serious eye irritation97.9% of notifiers
- H335 May cause respiratory irritation95.7% of notifiers
Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
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
5 names
- Benzoic acid, 3-(trifluoromethyl)-, methyl ester
- m-Toluic acid, α,α,α-trifluoro-, methyl ester
- Methyl 3-trifluoromethylbenzoate
- Methyl m-trifluoromethylbenzoate
- 3-Trifluoromethylbenzoic acid methyl ester
Work with 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Methyl 3,5-bis(trifluoromethyl)benzoate26107-80-271 % similar
Ethyl 3-(trifluoromethyl)benzoate76783-59-067 % similar
Methyl 4-(trifluoromethyl)benzoate2967-66-066 % similar
Dimethyl isophthalate1459-93-466 % similar
Methyl 3-(trifluoromethoxy)benzoate148438-00-062 % similar
Methyl 3-bromo-5-(trifluoromethyl)benzoate187331-46-062 % similar
Methyl m-fluorobenzoate455-68-561 % similar
3,3'-Bis(trifluoromethyl)benzophenone1868-00-460 % 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