2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone

C₁₀H₉F₃O₃SCAS 128306-96-7266.23 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Sulfone

Properties

Molecular formula: C₁₀H₉F₃O₃S
Molar mass: 266.23 g/mol
Exact mass: 266.0224 Da
logP: 1.93Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

128306-96-7

SMILES

CS(=O)(=O)CC(=O)C1=CC(=CC=C1)C(F)(F)F

InChIKey

DKOAKSYPFZFHMT-UHFFFAOYSA-N

InChI

InChI=1S/C10H9F3O3S/c1-17(15,16)6-9(14)7-3-2-4-8(5-7)10(11,12)13/h2-5H,6H2,1H3

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Names and synonyms

1 names

2-(Methylsulfonyl)-1-[3-(trifluoromethyl)phenyl]ethanone

Work with 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone

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

3'-(Trifluoromethyl)propiophenone1533-03-563 % similar 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-360 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-556 % similar Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate93618-66-755 % similar Ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate1717-42-653 % similar 3,3'-Bis(trifluoromethyl)benzophenone1868-00-453 % similar 3'-(Trifluoromethyl)acetophenone349-76-852 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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