(±)-3,4-Dihydroxymandelic acid

C₈H₈O₅CAS 14883-87-5184.15 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Phenol

Properties

Molecular formula: C₈H₈O₅
Molar mass: 184.15 g/mol
Exact mass: 184.0372 Da
Melting point: 137 °C (decomposes)
logP: 0.22Crippen estimate
Polar surface area: 98.0 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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

14883-87-5

SMILES

O=C(O)C(O)c1ccc(O)c(O)c1

InChIKey

RGHMISIYKIHAJW-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)

Weigh it out

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

Names and synonyms

15 names · show all

Benzeneacetic acid, α,3,4-trihydroxy-
Mandelic acid, 3,4-dihydroxy-
α,3,4-Trihydroxybenzeneacetic acid
3,4-Dihydroxymandelic acid
(3,4-Dihydroxyphenyl)glycolic acid
3′,4′-Dihydroxymandelic acid
DOMA
2-(3,4-Dihydroxyphenyl)-2-hydroxyacetic acid
α-Hydroxy-3,4-dihydroxyphenylacetic acid
Dl-3,4-Dihydroxymandelic acid
3,4-Dihydroxy-DL-mandelic acid
DL-3,4-Dihydroxymadelic acid
D,L-3,4-Dihydroxymandelic acid
2-(3′,4′-Dihydroxyphenyl)-2-hydroxyethanoic acid
(+-)-3,4-Dihydroxymandelic acid

Work with (±)-3,4-Dihydroxymandelic acid

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

Vanillylmandelic acid2394-20-966 % similar (±)-3-Hydroxy-4-methoxymandelic acid3695-24-766 % similar Vanillylmandelic acid55-10-766 % similar 4-Hydroxymandelic acid1198-84-163 % similar Droxidopa23651-95-861 % similar 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-858 % similar 4-Hydroxymandelic acid monohydrate184901-84-657 % similar Dl-Noradrenaline bitartrate3414-63-955 % similar

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

Same formula

Methyl 2,4,6-trihydroxybenzoate3147-39-5 3-O-Methylgallic acid3934-84-7 2,5-Dimethyl 2,5-furandicarboxylate4282-32-0 Methyl gallate99-24-1

Elsewhere

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