chempirical

2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one

C11H11BrO3CAS 35970-34-4271.11 g/mol

Open in Covalent MOL file
OOBrO
Alkyl halideEtherKetone

Properties

Molecular formula
C11H11BrO3
Molar mass
271.11 g/mol
Exact mass
269.9892 Da
logP
2.43Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

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
35970-34-4
SMILES
C1COC2=C(C=C(C=C2)C(=O)CBr)OC1
InChIKey
YJSZSLGVTLSCRU-UHFFFAOYSA-N
InChI
InChI=1S/C11H11BrO3/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6H,1,4-5,7H2

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Work with 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-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

2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one4629-54-387 % similar 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone40288-65-179 % similar 2-Bromo-1-(3,4-dimethoxyphenyl)ethanone1835-02-562 % similar 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one22776-09-659 % similar 4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyric acid54557-81-254 % similar 3,4-Methylenedioxypropiophenone28281-49-451 % similar 2-Bromo-1-(3,4-dichlorophenyl)ethanone2632-10-250 % similar 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-150 % similar

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

Same formula

3-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester21575-91-7 Ethyl 4-bromo-β-oxobenzenepropanoate26510-95-2

Elsewhere

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