chempirical

1-(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

C10H9BrO3CAS 59820-90-5257.08 g/mol

Open in Covalent MOL file
OBrOO
Aryl halideEtherKetone

Properties

Molecular formula
C10H9BrO3
Molar mass
257.08 g/mol
Exact mass
255.9735 Da
logP
2.42Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
59820-90-5
SMILES
CC(=O)C1=CC2=C(C=C1Br)OCCO2
InChIKey
WBSQNDBQUDSQCV-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3H2,1H3

Weigh it out

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

Names and synonyms

1 names
  • 2-Bromo-4,5-ethylenedioxyacetophenone

Work with 1-(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

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-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-157 % similar 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone28657-75-251 % similar 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one22776-09-650 % similar 2′-Amino-4′,5′-methylenedioxyacetophenone hydrochloride93983-01-848 % similar 1-(2-Bromo-5-fluorophenyl)ethanone1006-33-347 % similar 1-(2-Bromo-4-fluorophenyl)ethanone1006-39-947 % similar 1-(2-Bromo-4-hydroxyphenyl)ethanone61791-99-947 % similar 1-(2-Bromo-4-chlorophenyl)ethanone825-40-147 % similar

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

Same formula

5-Bromo-2-methoxycinnamic acid40803-53-0 2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one4629-54-3 1-(Benzo(d)(1,3)dioxol-5-yl)-2-bromopropan-1-one52190-28-0 4-Bromo-γ-oxobenzenebutanoic acid6340-79-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook