5-Bromovanillin

C8H7BrO3CAS 2973-76-4231.04 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
Melting point
214 °C
logP
1.98Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
2973-76-4
SMILES
COc1cc(C=O)cc(Br)c1O
InChIKey
KLSHZDPXXKAHIJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

Weigh it out

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

Names and synonyms

11 names
  • Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy-
  • Vanillin, 5-bromo-
  • 3-Bromo-4-hydroxy-5-methoxybenzaldehyde
  • 5-Bromo-4-hydroxy-3-methoxybenzaldehyde
  • 5-Bromo-4-hydroxy-3-anisaldehyde
  • 5-Bromo-3-methoxy-4-hydroxybenzaldehyde
  • 6-Bromo-4-formyl-2-methoxyphenol
  • NSC 10073
  • NSC 29037
  • 3-Methoxy-4-hydroxy-5-bromobenzaldehyde
  • 3-Bromo-5-methoxy-4-hydroxybenzaldehyde

Work with 5-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

Syringaldehyde134-96-375 % similar 3,5-Dibromo-4-hydroxybenzaldehyde2973-77-571 % similar 3-Bromo-5-ethoxy-4-hydroxybenzaldehyde3111-37-367 % similar 3,4-Dihydroxy-5-methoxybenzaldehyde3934-87-067 % similar 3-Bromo-4,5-dimethoxybenzaldehyde6948-30-767 % similar 3-Chloro-4-hydroxy-5-methoxybenzaldehyde19463-48-063 % similar 4-Hydroxy-3-iodo-5-methoxybenzaldehyde5438-36-863 % similar 3-Fluoro-4-hydroxy-5-methoxybenzaldehyde79418-78-363 % 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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