4-Bromo-2,5-dimethoxybenzaldehyde

C₉H₉BrO₃CAS 31558-41-5245.07 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Ether

Properties

Molecular formula: C₉H₉BrO₃
Molar mass: 245.07 g/mol
Exact mass: 243.9735 Da
logP: 2.28Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H335 May cause respiratory irritation87.5% of notifiers
H411 Toxic to aquatic life with long lasting effects12.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

31558-41-5

SMILES

COC1=CC(=C(C=C1C=O)OC)Br

InChIKey

BIFWGDWGCZLCHF-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO3/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-5H,1-2H3

Weigh it out

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Work with 4-Bromo-2,5-dimethoxybenzaldehyde

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

2,5-Dimethoxyterephthalaldehyde7310-97-674 % similar 2,4,5-Trimethoxybenzaldehyde4460-86-069 % similar 1,4-Dibromo-2,5-dimethoxybenzene2674-34-263 % similar 2-Bromo-5-hydroxy-4-methoxybenzaldehyde2973-59-361 % similar 6-Bromovanillin60632-40-861 % similar 5-Bromo-2-methoxybenzaldehyde25016-01-759 % similar 2,5-Dimethoxybenzaldehyde93-02-758 % similar 3-Bromo-4-methoxybenzaldehyde34841-06-057 % 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 Methyl 2-bromo-5-methoxybenzoate35450-36-3 Methyl 3-bromo-4-methoxybenzoate35450-37-4 6-Bromoveratraldehyde5392-10-9 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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