chempirical

5-Bromo-2-hydroxybenzoic acid methyl ester

C8H7BrO3CAS 4068-76-2231.04 g/mol

Open in Covalent MOL file
OOBrHO
Aryl halideEsterPhenol

Properties

Molecular formula
C8H7BrO3
Molar mass
231.04 g/mol
Exact mass
229.9579 Da
Melting point
37–38 °C
logP
1.94Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
4068-76-2
SMILES
COC(=O)c1cc(Br)ccc1O
InChIKey
FJYDBKPPGRZSOZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

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Names and synonyms

8 names
  • Methyl 5-bromo-2-hydroxybenzoate
  • Benzoic acid, 5-bromo-2-hydroxy-, methyl ester
  • Salicylic acid, 5-bromo-, methyl ester
  • Methyl 5-bromosalicylate
  • 4-Bromo-2-(methoxycarbonyl)phenol
  • Methyl 2-hydroxy-5-bromobenzoate
  • 2-Hydroxy-5-bromobenzoic acid methyl ester
  • NSC 30264

Work with 5-Bromo-2-hydroxybenzoic acid methyl ester

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-dihydroxybenzoate2150-46-171 % similar Methyl 2,5-dibromobenzoate57381-43-867 % similar 4-Hydroxyisophthalic acid dimethyl ester5985-24-067 % similar Methyl 5-methylsalicylate22717-57-365 % similar Methyl 5-bromo-2-methylbenzoate79669-50-465 % similar Methyl 5-bromo-2-formylbenzoate1016163-89-564 % similar Methyl 5-iodosalicylate4068-75-163 % similar Methyl 5-chloro-2-hydroxybenzoate4068-78-463 % similar

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

Same formula

Methyl 4-bromo-3-hydroxybenzoate106291-80-9 2-(4-Bromophenoxy)acetic acid1878-91-7 2-Bromo-5-methoxybenzoic acid22921-68-2 5-Bromo-2-methoxybenzoic acid2476-35-9 2-Bromo-5-hydroxy-4-methoxybenzaldehyde2973-59-3 5-Bromovanillin2973-76-4 3-Bromo-4-hydroxyphenylacetic acid38692-80-7 4-Bromomandelic acid6940-50-7

Elsewhere

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