3,5-Dihydroxybenzoic acid methyl ester

C8H8O4CAS 2150-44-9168.15 g/mol

Open in Covalent MOL file
OOOHOH
EsterPhenol

Properties

Molecular formula
C8H8O4
Molar mass
168.15 g/mol
Exact mass
168.0423 Da
Melting point
163–165 °C
logP
0.88Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2150-44-9
SMILES
COC(=O)c1cc(O)cc(O)c1
InChIKey
RNVFYQUEEMZKLR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3

Weigh it out

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Names and synonyms

7 names
  • Benzoic acid, 3,5-dihydroxy-, methyl ester
  • α-Resorcylic acid, methyl ester
  • Methyl 3,5-dihydroxybenzoate
  • α-Resorcinol carboxylic acid methyl ester
  • Methyl α-resorcylate
  • NSC 61082
  • Methyl 3,5-hydroxybenzoate

Work with 3,5-Dihydroxybenzoic 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

Dimethyl 5-hydroxyisophthalate13036-02-792 % similar Methyl 5-bromo-3-hydroxybenzoate192810-12-177 % similar Methyl 3-amino-5-hydroxybenzoate67973-80-274 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-468 % similar Methyl 3-hydroxybenzoate19438-10-968 % similar Methyl 5-hydroxypyridine-3-carboxylate30766-22-466 % similar Methylparaben99-76-366 % similar Methyl 2,4,6-trihydroxybenzoate3147-39-561 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dihydroxyphenylacetic acid102-32-9 5-Acetoxymethyl-2-furaldehyde10551-58-3 4-Hydroxymandelic acid1198-84-1 Vanillic acid121-34-6 (4-Hydroxyphenoxy)acetic acid1878-84-8 Methyl 3,4-dihydroxybenzoate2150-43-8 Methyl 2,6-dihydroxybenzoate2150-45-0 Methyl 2,5-dihydroxybenzoate2150-46-1

Elsewhere

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