chempirical

Methyl 3,5-dibromosalicylate

C8H6Br2O3CAS 21702-79-4309.94 g/mol

Open in Covalent MOL file
OOBrBrHO
Aryl halideEsterPhenol

Properties

Molecular formula
C8H6Br2O3
Molar mass
309.94 g/mol
Exact mass
307.8684 Da
Melting point
155 °C
logP
2.70Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
21702-79-4
SMILES
COC(=O)c1cc(Br)cc(Br)c1O
InChIKey
KISQISIKTRRMOX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3

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Names and synonyms

4 names
  • Benzoic acid, 3,5-dibromo-2-hydroxy-, methyl ester
  • Salicylic acid, 3,5-dibromo-, methyl ester
  • Methyl 3,5-dibromo-2-hydroxybenzoate
  • 3,5-Dibromo-2-hydroxy-benzoic acid methyl ester

Work with Methyl 3,5-dibromosalicylate

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-amino-3,5-dibromobenzoate606-00-866 % similar Methyl 2,5-dibromobenzoate57381-43-862 % similar 3,5-Dibromosalicylic acid3147-55-559 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-259 % similar Methyl 3,5-dibromobenzoate51329-15-854 % similar Dimethyl 5-bromoisophthalate51760-21-554 % similar Methyl 5-bromo-2-methylbenzoate79669-50-453 % similar Methyl 2-bromobenzoate610-94-651 % similar

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

Same formula

2,4-Dibromophenoxyacetic acid10129-78-9 3,5-Dibromo-2-methoxybenzoic acid13130-23-9 2,3-Dibromo-4-hydroxy-5-methoxybenzaldehyde2973-75-3 Methyl 3,5-dibromo-4-hydroxybenzoate41727-47-3

Elsewhere

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