6-Bromoveratraldehyde

C9H9BrO3CAS 5392-10-9245.07 g/mol

Open in Covalent MOL file
OBrOO
AldehydeAryl halideEther

Properties

Molecular formula
C9H9BrO3
Molar mass
245.07 g/mol
Exact mass
243.9735 Da
Melting point
147 °C
logP
2.28Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
5392-10-9
SMILES
COc1cc(Br)c(C=O)cc1OC
InChIKey
UQQROBHFUDBOOK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3

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Names and synonyms

8 names
  • Benzaldehyde, 2-bromo-4,5-dimethoxy-
  • Veratraldehyde, 6-bromo-
  • 2-Bromo-4,5-dimethoxybenzaldehyde
  • 6-Bromo-3,4-dimethoxybenzaldehyde
  • 6-Bromoveratral
  • 3,4-Dimethoxy-6-bromobenzaldehyde
  • NSC 3254
  • 4,5-Dimethoxy-2-bromobenzaldehyde

Work with 6-Bromoveratraldehyde

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-5-hydroxy-4-methoxybenzaldehyde2973-59-373 % similar 6-Bromovanillin60632-40-873 % similar 5-(Benzyloxy)-2-bromo-4-methoxybenzaldehyde6451-86-167 % similar 2,4,5-Trimethoxybenzaldehyde4460-86-066 % similar 2,5-Dimethoxyterephthalaldehyde7310-97-664 % similar 6-Bromo-1,3-benzodioxole-5-carboxaldehyde15930-53-763 % similar 1,2-Dibromo-4,5-dimethoxybenzene37895-73-159 % similar 2,5-Dibromo-1,4-benzenedicarboxaldehyde63525-48-459 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-bromo-2-methoxybenzoate139102-34-4 3-Bromo-5-ethoxy-4-hydroxybenzaldehyde3111-37-3 4-Bromo-3,5-dimethoxybenzaldehyde31558-40-4 4-Bromo-2,5-dimethoxybenzaldehyde31558-41-5 Methyl 2-bromo-5-methoxybenzoate35450-36-3 Methyl 3-bromo-4-methoxybenzoate35450-37-4 2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one62932-94-9 2-Bromo-4-methoxybenzeneacetic acid66916-99-2

Elsewhere

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