1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]

C₁₂H₁₂O₃CAS 779-90-8204.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₂O₃
Molar mass: 204.22 g/mol
Exact mass: 204.0786 Da
Melting point: 160–162 °C
logP: 2.29Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

779-90-8

SMILES

CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1

InChIKey

HSOAIPRTHLEQFI-UHFFFAOYSA-N

InChI

InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

7 names

Ethanone, 1,1′,1′′-(1,3,5-benzenetriyl)tris-
Benzene, 1,3,5-triacetyl-
1,3,5-Triacetylbenzene
NSC 61943
1-(3,5-Diacetylphenyl)ethan-1-one
1-(3,5-Diacetylphenyl)ethanone
1,3,5,Triacetylbenzene

Reactions

Work with 1,1′,1′′-(1,3,5-Benzenetriyl)tris[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

1,3-Diacetylbenzene6781-42-670 % similar 1,4-Diacetylbenzene1009-61-667 % similar 1-(3,5-Dibromophenyl)ethanone14401-73-167 % similar 1-(3,5-Dimethylphenyl)ethan-1-one5379-16-867 % similar 3',5'-Difluoroacetophenone123577-99-164 % similar 3',5'-Dichloroacetophenone14401-72-064 % similar 3,5-Dihydroxyacetophenone51863-60-664 % similar 3',4',5'-Trifluoroacetophenone220141-73-158 % similar

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

Same formula

Ethyl (2E)-4-oxo-4-phenyl-2-butenoate15121-89-8 Ethyl (2E)-4-oxo-4-phenyl-2-butenoate17450-56-5 Benzyl 3-oxocyclobutanecarboxylate198995-91-4 3-Methylbenzofuran-2-carboxylic acid ethyl ester22367-82-4 4-tert-Butylphthalic anhydride32703-79-0 (βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic acid865233-35-8 7-Ethoxy-4-methylcoumarin87-05-8

Elsewhere

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