4-Acetylphenyl trifluoromethanesulfonate

C₉H₇F₃O₄SCAS 109613-00-5268.21 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Sulfonate ester

Properties

Molecular formula: C₉H₇F₃O₄S
Molar mass: 268.21 g/mol
Exact mass: 268.0017 Da
logP: 2.12Crippen estimate
Polar surface area: 60.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed97.6% of notifiers
H311 Toxic in contact with skin97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled95.1% of notifiers
H335 May cause respiratory irritation97.6% of notifiers
H351 Suspected of causing cancer97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

109613-00-5

SMILES

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

InChIKey

RUMMIUOXQGFCEP-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names

4-Acetylphenyl triflate

Work with 4-Acetylphenyl trifluoromethanesulfonate

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

1-[4-(Trifluoromethoxy)phenyl]ethanone85013-98-555 % similar 4-Acetylphenyl ether2615-11-451 % similar Acetanisole100-06-149 % similar 1-[4-(Difluoromethoxy)phenyl]ethanone83882-67-148 % similar 1-(4-(Trifluoromethyl)phenyl)ethan-1-one709-63-747 % similar 1,4-Diacetylbenzene1009-61-647 % similar 1-[4-(Acetyloxy)phenyl]ethanone13031-43-146 % similar 4′-Phenoxyacetophenone5031-78-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid142994-06-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook