chempirical

Methyl 5-iodosalicylate

C8H7IO3CAS 4068-75-1278.05 g/mol

Open in Covalent MOL file
OOIHO
Aryl halideEsterPhenol

Properties

Molecular formula
C8H7IO3
Molar mass
278.05 g/mol
Exact mass
277.9440 Da
Melting point
163–164 °C
Boiling point
100–110 °C (at NaN Torr)
logP
1.78Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
4068-75-1
SMILES
COC(=O)c1cc(I)ccc1O
InChIKey
NRSWJTRJHPRZMH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO3/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
  • Benzoic acid, 2-hydroxy-5-iodo-, methyl ester
  • Salicylic acid, 5-iodo-, methyl ester
  • Methyl 2-hydroxy-5-iodobenzoate
  • 2-Hydroxy-5-iodobenzoic acid methyl ester
  • NSC 66548
  • 5-Iodo-2-hydroxybenzoic acid methyl ester
  • Methyl 5-iodo-2-hydroxybenzoate
  • 3-Methoxycarbonyl-4-iodophenol

Work with Methyl 5-iodosalicylate

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-dihydroxybenzoate2150-46-167 % similar 4-Hydroxyisophthalic acid dimethyl ester5985-24-067 % similar Methyl 5-methylsalicylate22717-57-365 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-263 % similar Methyl 5-chloro-2-hydroxybenzoate4068-78-463 % similar Methyl 5-amino-2-hydroxybenzoate42753-75-363 % similar Methyl 2-amino-5-iodobenzoate77317-55-663 % similar Methyl 5-acetylsalicylate16475-90-462 % similar

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

Same formula

Methyl 2-hydroxy-4-iodobenzoate18179-39-0 4-Iodophenoxyacetic acid1878-94-0 4-Hydroxy-3-iodo-5-methoxybenzaldehyde5438-36-8

Elsewhere

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