Ethanone, 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-

C12H13BrO3CAS 102293-80-1285.14 g/mol

Open in Covalent MOL file
OOOBr
AcetalAlkyl halideEtherKetone

Properties

Molecular formula
C12H13BrO3
Molar mass
285.14 g/mol
Exact mass
284.0048 Da
logP
2.91Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
102293-80-1
SMILES
CC1(OCC2=C(O1)C=CC(=C2)C(=O)CBr)C
InChIKey
SJYXUPGLQCUYJS-UHFFFAOYSA-N
InChI
InChI=1S/C12H13BrO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5H,6-7H2,1-2H3

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Work with Ethanone, 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-

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

1,1-Dimethylethyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate452339-71-859 % similar 2-Bromo-1-(3,4-dimethoxyphenyl)ethanone1835-02-551 % similar 2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one4629-54-350 % similar 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone40288-65-149 % similar 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one35970-34-448 % similar 2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one62932-94-943 % similar Carbamic acid, [(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]-, 1,1-dimethylethyl ester452339-72-943 % similar (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one452339-73-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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