chempirical

Methyl 3,4-dihydroxybenzoate

C8H8O4CAS 2150-43-8168.15 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
134–135 °C
Boiling point
120–180 °C (at 1.5 Torr)
logP
0.88Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Identifiers

CAS number
2150-43-8
SMILES
COC(=O)c1ccc(O)c(O)c1
InChIKey
CUFLZUDASVUNOE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Benzoic acid, 3,4-dihydroxy-, methyl ester
  • Protocatechuic acid, methyl ester
  • 3,4-Dihydroxybenzoic acid methyl ester
  • Methyl protocatechuate
  • NSC 146458

Work with Methyl 3,4-dihydroxybenzoate

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

4-Hydroxyisophthalic acid dimethyl ester5985-24-077 % similar Methyl 4-bromo-3-hydroxybenzoate106291-80-973 % similar Methyl vanillate3943-74-673 % similar Methyl 3-chloro-4-hydroxybenzoate3964-57-673 % similar Orthocaine536-25-473 % similar Methyl 4-amino-3-hydroxybenzoate63435-16-573 % similar Methyl 3-formyl-4-hydroxybenzoate24589-99-969 % similar Methyl gallate99-24-168 % 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 3,5-Dihydroxybenzoic acid methyl ester2150-44-9 Methyl 2,6-dihydroxybenzoate2150-45-0 Methyl 2,5-dihydroxybenzoate2150-46-1

Elsewhere

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