Methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
Properties
- Molecular formula
- C5H3F7O2
- Molar mass
- 228.07 g/mol
- Exact mass
- 228.0021 Da
- Boiling point
- 57–58 °C
- logP
- 1.99Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H225 Highly Flammable liquid and vapor60% of notifiers
- H226 Flammable liquid and vapor20% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation60% of notifiers
Aggregated from 5 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
680-05-7SMILES
COC(=O)C(F)(C(F)(F)F)C(F)(F)FInChIKey
CGMUKBZUGMXXEF-UHFFFAOYSA-NInChI
InChI=1S/C5H3F7O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Propanoic acid, 2,3,3,3-tetrafluoro-2-(trifluoromethyl)-, methyl ester
- Propionic acid, 2,3,3,3-tetrafluoro-2-(trifluoromethyl)-, methyl ester
- Methyl perfluoroisobutyrate
- Methyl perfluoroisobutanoate
Work with Methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
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 2,2,3,3,3-pentafluoropropanoate378-75-662 % similar
Dimethyl tetrafluorosuccinate356-36-556 % similar
Dimethyl difluoromalonate379-95-356 % similar
Methyl trifluoroacetate431-47-056 % similar
Methyl 2-fluoroisobutyrate338-76-152 % similar
Methyl perfluoroheptanoate14312-89-152 % similar
Methyl perfluorohexadecanoate165457-57-852 % similar
Methyl perfluorotetradecanoate203302-99-252 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.