Methyl 2,5-dihydroxybenzoate

C₈H₈O₄CAS 2150-46-1168.15 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: 86 °C
Boiling point: 55 °C (at 0.01 Torr)
logP: 0.88Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation30.3% of notifiers
H317 May cause an allergic skin reaction69.1% of notifiers
H318 Causes serious eye damage69.1% of notifiers
H319 Causes serious eye irritation30.3% of notifiers
H335 May cause respiratory irritation29.6% of notifiers
H400 Very toxic to aquatic life69.1% of notifiers

Aggregated from 152 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

2150-46-1

SMILES

COC(=O)c1cc(O)ccc1O

InChIKey

XGDPKUKRQHHZTH-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3

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

Names and synonyms

8 names

Benzoic acid, 2,5-dihydroxy-, methyl ester
Gentisic acid, methyl ester
Methyl gentisate
2,5-Dihydroxybenzoic acid methyl ester
Methoxycarbonylhydroquinone
NSC 618316
2-Methoxycarbonyl-1,4-benzenediol
2-(Methoxycarbonyl)hydroquinone

Work with Methyl 2,5-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

Methyl 2,4-dihydroxybenzoate2150-47-276 % similar Dimethyl 4-hydroxyphthalate22479-95-475 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-271 % similar 4-Hydroxyisophthalic acid dimethyl ester5985-24-071 % similar Methyl 5-methylsalicylate22717-57-369 % similar Methyl 5-hydroxyanthranilate1882-72-067 % similar Methyl 5-methoxysalicylate2905-82-067 % similar Methyl 5-fluoro-2-hydroxybenzoate391-92-467 % 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 3,5-Dihydroxybenzoic acid methyl ester2150-44-9 Methyl 2,6-dihydroxybenzoate2150-45-0

Elsewhere

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