Methyl 3,4-dihydroxybenzoate

C₈H₈O₄CAS 2150-43-8168.15 g/mol

Open in Covalent MOL file

Ester Phenol

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 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 3-hydroxy-4-methylbenzoate3556-86-375 % similar Methyl 4-bromo-3-hydroxybenzoate106291-80-973 % similar Methyl 3-hydroxy-4-iodobenzoate157942-12-673 % similar Methyl 3-bromo-4-hydroxybenzoate29415-97-273 % similar Methyl vanillate3943-74-673 % similar Methyl 3-chloro-4-hydroxybenzoate3964-57-673 % similar Methyl 3-fluoro-4-hydroxybenzoate403-01-073 % 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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