Phenyl trifluoroacetate
Properties
- Molecular formula
- C8H5F3O2
- Molar mass
- 190.12 g/mol
- Exact mass
- 190.0242 Da
- Density
- 1.276 g/mL (at 25 °C)
- Melting point
- −8.5 °C
- Boiling point
- 146.5–147 °C
- logP
- 2.15Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
- H315 Causes skin irritation97.8% of notifiers
- H319 Causes serious eye irritation97.8% of notifiers
- H335 May cause respiratory irritation97.8% of notifiers
Aggregated from 45 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
500-73-2SMILES
O=C(Oc1ccccc1)C(F)(F)FInChIKey
DVCMYAIUSOSIQP-UHFFFAOYSA-NInChI
InChI=1S/C8H5F3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Acetic acid, 2,2,2-trifluoro-, phenyl ester
- Acetic acid, trifluoro-, phenyl ester
- Phenyl 2,2,2-trifluoroacetate
Work with Phenyl trifluoroacetate
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
Trifluoroacetic acid p-nitrophenyl ester658-78-656 % similar
(Bis(trifluoroacetoxy)iodo)benzene2712-78-955 % similar
Diphenyl carbonate102-09-050 % similar
Pentafluorophenyl trifluoroacetate14533-84-747 % similar
Phenyl acetate122-79-245 % similar
1,4-Diphenyl 1,4-benzenedicarboxylate1539-04-445 % similar
Phenyl chloroformate1885-14-945 % similar
2,2,2-Trifluoro-1-phenylethanone434-45-745 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
2,4,5-Trifluoro-3-methylbenzoic acid112822-85-2
2,3,6-Trifluorophenylacetic acid114152-23-7
2-Methyl-3,4,6-trifluoro benzoic acid119916-22-2
2,3,5-Trifluorophenylacetic acid132992-28-0
3,4,5-Trifluorophenylacetic acid209991-62-8
2,4,6-Trifluorobenzeneacetic acid209991-63-9
2,4,5-Trifluorophenylacetic acid209995-38-0
4-Hydroxy-3-(trifluoromethyl)benzaldehyde220227-98-5