6-Bromo-1,3-benzodioxole-5-carboxaldehyde

C8H5BrO3CAS 15930-53-7229.03 g/mol

Open in Covalent MOL file
OBrOO
AcetalAldehydeAryl halideEther

Properties

Molecular formula
C8H5BrO3
Molar mass
229.03 g/mol
Exact mass
227.9422 Da
Melting point
129 °C
logP
1.99Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 9 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
15930-53-7
SMILES
O=Cc1cc2c(cc1Br)OCO2
InChIKey
CSQUXTSIDQURDV-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2

Weigh it out

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

Names and synonyms

10 names
  • 1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
  • Piperonal, 6-bromo-
  • 2-Bromo-4,5-(methylenedioxy)benzaldehyde
  • 6-Bromopiperonal
  • 6-Bromo-3,4-(methylenedioxy)benzaldehyde
  • NSC 15639
  • 6-Bromobenzodioxole-5-carboxaldehyde
  • 6-Bromo-1,3-benzodioxol-5-carboxaldehyde
  • 6-Bromobenzo[d][1,3]dioxole-5-carboxaldehyde
  • 6-Bromo-3,4-methylenedioxybenzenecarboxaldehyde

Work with 6-Bromo-1,3-benzodioxole-5-carboxaldehyde

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

6-Bromoveratraldehyde5392-10-963 % similar 2,5-Dibromo-1,4-benzenedicarboxaldehyde63525-48-459 % similar 6-Chloropiperonal15952-61-158 % similar 5-(Benzyloxy)-2-bromo-4-methoxybenzaldehyde6451-86-155 % similar 2-Bromo-4,5-methylenedioxycinnamic acid27452-00-254 % similar 4-Bromo-2,5-dimethoxybenzaldehyde31558-41-551 % similar 2-Bromo-5-hydroxy-4-methoxybenzaldehyde2973-59-350 % similar 6-Bromovanillin60632-40-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Bromobenzo[1,3]dioxole-5-carbaldehyde19522-96-4 3-Bromo-4-formylbenzoic acid91760-66-6

Elsewhere

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