Hexafluoroacetone trihydrate

C₃H₆F₆O₄CAS 34202-69-2220.07 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₃H₆F₆O₄
Molar mass: 220.07 g/mol
Exact mass: 220.0170 Da
Melting point: 18–21 °C
logP: -0.79Crippen estimate
Polar surface area: 111.6 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed95.8% of notifiers
H310 Fatal in contact with skin95.8% of notifiers
H314 Causes severe skin burns and eye damage87.5% of notifiers
H315 Causes skin irritation12.5% of notifiers
H318 Causes serious eye damage10.4% of notifiers
H330 Fatal if inhaled10.4% of notifiers
H331 Toxic if inhaled81.2% of notifiers
H335 May cause respiratory irritation10.4% of notifiers
H361 Suspected of damaging fertility or the unborn child95.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P332+P317, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

34202-69-2

SMILES

O.O.O.O=C(C(F)(F)F)C(F)(F)F

InChIKey

SNZAEUWCEHDROX-UHFFFAOYSA-N

InChI

InChI=1S/C3F6O.3H2O/c4-2(5,6)1(10)3(7,8)9;;;/h;3*1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

2-Propanone, 1,1,1,3,3,3-hexafluoro-, hydrate (1:3)
2-Propanone, 1,1,1,3,3,3-hexafluoro-, trihydrate

Work with Hexafluoroacetone trihydrate

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 Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Hexafluoroacetone684-16-2Anhydrous

Similar compounds

1,1,1-Trichloro-3,3,3-trifluoro-2-propanone758-42-952 % similar 1-Chloro-1,1,3,3,3-pentafluoro-2-propanone79-53-850 % similar Bromopentafluoroacetone815-23-650 % similar Copper(II) trifluoroacetate hydrate123333-88-044 % similar Trifluoroacetone421-50-143 % similar Trifluoroacetic acid-d599-00-838 % similar 1,3-Dichlorotetrafluoroacetone127-21-936 % similar Hexafluoroacetylacetone1522-22-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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