chempirical

6-Bromovanillin

C8H7BrO3CAS 60632-40-8231.04 g/mol

Open in Covalent MOL file
OOBrHO
AldehydeAryl halideEtherPhenol

Properties

Molecular formula
C8H7BrO3
Molar mass
231.04 g/mol
Exact mass
229.9579 Da
logP
1.98Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 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
60632-40-8
SMILES
COC1=C(C=C(C(=C1)C=O)Br)O
InChIKey
FVNRNBGSHCWQPD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-4,11H,1H3

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Names and synonyms

1 names
  • Vanillin, 6-bromo-

Work with 6-Bromovanillin

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-methoxybenzaldehyde2973-59-388 % similar 6-Bromoveratraldehyde5392-10-973 % similar 4-Bromo-2,5-dimethoxybenzaldehyde31558-41-561 % similar 2-Bromo-4-methoxybenzaldehyde43192-31-055 % similar 2,3-Dibromo-4-hydroxy-5-methoxybenzaldehyde2973-75-355 % similar 2,5-Dimethoxyterephthalaldehyde7310-97-655 % similar 5-(Benzyloxy)-2-bromo-4-methoxybenzaldehyde6451-86-152 % similar 2,4,5-Trimethoxybenzaldehyde4460-86-051 % similar

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

Same formula

Methyl 4-bromo-3-hydroxybenzoate106291-80-9 3-Bromo-5-methoxybenzoic acid157893-14-6 2-(4-Bromophenoxy)acetic acid1878-91-7 O-Bromophenoxyacetic acid1879-56-7 Methyl 5-bromo-3-hydroxybenzoate192810-12-1 6-Bromo-2-hydroxy-3-methoxybenzaldehyde20035-41-0 2-Bromo-5-methoxybenzoic acid22921-68-2 5-Bromo-2-methoxybenzoic acid2476-35-9

Elsewhere

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