4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione

C₁₀H₅F₇O₂SCAS 559-94-4322.20 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₁₀H₅F₇O₂S
Molar mass: 322.20 g/mol
Exact mass: 321.9898 Da
logP: 3.72Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

559-94-4

SMILES

O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1

InChIKey

QHOQGOZSTQAYRH-UHFFFAOYSA-N

InChI

InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2

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

Names and synonyms

5 names

1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-
2-Thenoyl(perfluorobutyryl)methane
NSC 405713
NSC 405715
NSC 9187

Work with 4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione

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

Similar compounds

Thenoyltrifluoroacetone326-91-066 % similar 1,1,1,5,5,6,6,7,7,7-Decafluoro-2,4-heptanedione20583-66-848 % similar 6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedione17587-22-347 % similar 5,5,6,6,7,7,7-Heptafluoroheptane-2,4-dione356-30-945 % similar 2-Bromo-1-(thiophen-2-yl)ethan-1-one10531-41-644 % similar 1-(2-Thienyl)-1-propanone13679-75-944 % similar 3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester13669-10-844 % similar Ethyl heptafluorobutyrylacetate336-62-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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