Methyl 2-bromo-5-methoxybenzoate

C9H9BrO3CAS 35450-36-3245.07 g/mol

Open in Covalent MOL file
OOOBr
Aryl halideEsterEther

Properties

Molecular formula
C9H9BrO3
Molar mass
245.07 g/mol
Exact mass
243.9735 Da
logP
2.24Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
35450-36-3
SMILES
COC(=O)c1cc(OC)ccc1Br
InChIKey
VRTQLDFCPNVQNT-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3

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Names and synonyms

3 names
  • Benzoic acid, 2-bromo-5-methoxy-, methyl ester
  • m-Anisic acid, 6-bromo-, methyl ester
  • 2-Bromo-5-methoxybenzoic acid methyl ester

Work with Methyl 2-bromo-5-methoxybenzoate

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

Methyl 2,5-dibromobenzoate57381-43-867 % similar Methyl 2-amino-5-methoxybenzoate2475-80-165 % similar Methyl 2-bromo-5-methylbenzoate90971-88-365 % similar 2-Bromo-5-methoxybenzoic acid22921-68-263 % similar Methyl 2-bromo-5-chlorobenzoate27007-53-063 % similar Methyl 5-methoxysalicylate2905-82-063 % similar 2-Bromo-5-methoxybenzoyl chloride56658-04-963 % similar Methyl 2-bromo-5-fluorobenzoate6942-39-863 % 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 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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