chempirical

4-Hydroxyisophthalic acid dimethyl ester

C10H10O5CAS 5985-24-0210.18 g/mol

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EsterPhenol

Properties

Molecular formula
C10H10O5
Molar mass
210.18 g/mol
Exact mass
210.0528 Da
Melting point
75–76 °C
logP
0.97Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
5985-24-0
SMILES
COC(=O)c1ccc(O)c(C(=O)OC)c1
InChIKey
ALBUJVBOIXVVLS-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3

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Names and synonyms

6 names
  • 1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester
  • Isophthalic acid, 4-hydroxy-, dimethyl ester
  • 1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester
  • Dimethyl 4-hydroxyisophthalate
  • NSC 109108
  • 1,3-Dimethyl 4-hydroxybenzene-1,3-dicarboxylate

Work with 4-Hydroxyisophthalic acid dimethyl 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 5-acetylsalicylate16475-90-479 % similar Methyl 3,4-dihydroxybenzoate2150-43-877 % similar Methyl 2,5-dihydroxybenzoate2150-46-171 % similar Trimethyl trimellitate2459-10-169 % similar Methyl 5-methylsalicylate22717-57-369 % similar Methyl vanillate3943-74-667 % similar Methyl 3-chloro-4-hydroxybenzoate3964-57-667 % similar Methyl 5-iodosalicylate4068-75-167 % similar

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

Same formula

Dimethyl 5-hydroxyisophthalate13036-02-7 2,4-Diacetylphloroglucinol2161-86-6 Dimethyl 4-hydroxyphthalate22479-95-4 6-Formyl-2,3-dimethoxybenzoic acid519-05-1 2-Carboxy-4-methoxybenzeneacetic acid52962-25-1

Elsewhere

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