Hexafluoroacetylacetone
Properties
- Molecular formula
- C5H2F6O2
- Molar mass
- 208.06 g/mol
- Exact mass
- 207.9959 Da
- Boiling point
- 70 °C
- logP
- 1.64Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H301 Toxic if swallowed12.2% of notifiers
- H302 Harmful if swallowed87.8% of notifiers
- H312 Harmful in contact with skin85.7% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
- H318 Causes serious eye damage10.2% of notifiers
- H332 Harmful if inhaled85.7% of notifiers
- H335 May cause respiratory irritation10.2% of notifiers
Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
1522-22-1SMILES
O=C(CC(=O)C(F)(F)F)C(F)(F)FInChIKey
QAMFBRUWYYMMGJ-UHFFFAOYSA-NInChI
InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- 1,1,1,5,5,5-Hexafluoropenta-2,4-dione
- Hexafluoroacetylacetonate
- 2,4-Pentanedione, 1,1,1,5,5,5-hexafluoro-
- 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione
- 1,1,1,5,5,5-Hexafluoroacetylacetone
- 1,3-Bis(trifluoromethyl)propane-1,3-dione
- Hexafluoro-2,4-pentanedione
- 1,1,1,5,5,5-Hexafluoro-2,4-pentandione
Work with Hexafluoroacetylacetone
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
1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-475 % similar
1,1,1-Trifluoroacetylacetone367-57-764 % similar
1,1,1,5,5,6,6,7,7,7-Decafluoro-2,4-heptanedione20583-66-860 % similar
1,1,1-Trifluorobutan-2-one381-88-457 % similar
3-Bromo-1,1,1-trifluoro-2-propanone431-35-657 % similar
1-Chloro-3,3,3-trifluoroacetone431-37-857 % similar
Methyl 4,4,4-trifluoroacetoacetate83643-84-956 % similar
Ethyl 4,4,4-trifluoroacetoacetate372-31-652 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.