1-(1,3-Benzodioxol-5-yl)-2-bromoethanone

C₉H₇BrO₃CAS 40288-65-1243.06 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Ether Ketone

Properties

Molecular formula: C₉H₇BrO₃
Molar mass: 243.06 g/mol
Exact mass: 241.9579 Da
Melting point: 86–87 °C
logP: 1.99Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

40288-65-1

SMILES

O=C(CBr)c1ccc2c(c1)OCO2

InChIKey

QBXCVQVFPVXAGS-UHFFFAOYSA-N

InChI

InChI=1S/C9H7BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3H,4-5H2

Weigh it out

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

Names and synonyms

15 names · show all

Ethanone, 1-(1,3-benzodioxol-5-yl)-2-bromo-
2-Bromo-3′,4′-(methylenedioxy)acetophenone
3,4-Methylenedioxyphenacyl bromide
α-Bromo-3,4-methylenedioxyacetophenone
1-(1,3-Benzodioxol-5-yl)-2-bromoethan-1-one
NSC 53941
1-(Benzodioxol-5-yl)-2-bromoethanone
1-Benzo[1,3]dioxol-5-yl-2-bromoethanone
1-(Bromoacetyl)-3,4-methylenedioxybenzene
2-Bromo-1-(1,3-benzodioxol-5-yl)ethanone
5-(Bromoacetyl)-1,3-benzodioxolane
1-(Benzo[d][1,3]dioxol-5-yl)-2-bromoethanone
1-(2H-1,3-Benzodioxol-5-yl)-2-bromoethan-1-one
1-(1,3-Dioxaindan-5-yl)-2-bromoethan-1-one
2-Bromo-1-(benzo[1,3]dioxol-5-yl)-1-ethanone

Work with 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone

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-one4629-54-384 % similar 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one35970-34-479 % similar 3,4-Methylenedioxypropiophenone28281-49-466 % similar 2-Bromo-1-(3,4-dimethoxyphenyl)ethanone1835-02-564 % similar 1-(Benzo[D][1,3]dioxol-5-yl)pentan-1-one63740-98-759 % similar Piperonyloyl chloride25054-53-956 % similar 5-Acetyl-1,3-benzodioxole3162-29-656 % similar 1,3-Benzodioxole-5-carboxylic acid94-53-156 % similar

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

Same formula

Methyl 5-bromo-2-formylbenzoate1016163-89-5 5-(2-Bromoacetyl)-2-hydroxybenzaldehyde115787-50-3 4-(2-Bromo-acetyl)-benzoic acid20099-90-5

Elsewhere

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