4-Hydroxymandelic acid monohydrate

C₈H₁₀O₅CAS 184901-84-6186.16 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Phenol

Properties

Molecular formula: C₈H₁₀O₅
Molar mass: 186.16 g/mol
Exact mass: 186.0528 Da
logP: -0.31Crippen estimate
Polar surface area: 109.3 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

184901-84-6

SMILES

C1=CC(=CC=C1C(C(=O)O)O)O.O

InChIKey

ATPBHLAWGXOMOR-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O4.H2O/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7,9-10H,(H,11,12);1H2

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Names and synonyms

1 names

2-Hydroxy-2-(4-hydroxyphenyl)acetic acid hydrate

Work with 4-Hydroxymandelic acid monohydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Hydroxymandelic acid1198-84-1Anhydrous

Similar compounds

4-Bromomandelic acid6940-50-766 % similar 4-Bromomandelic acid7021-04-766 % similar (S)-Mandelic acid17199-29-061 % similar (-)-Mandelic acid611-71-261 % similar Mandelic acid611-72-361 % similar Mandelic acid90-64-261 % similar (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-961 % similar 4-Fluoromandelic acid395-33-561 % similar

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

Same formula

Diallyl dicarbonate115491-93-5 (2-Oxo-1,3-dioxolan-4-yl)methyl 2-methyl-2-propenoate13818-44-5 Endothall145-73-3 5-(Methoxymethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione15568-85-1 2',4',6'-Trihydroxyacetophenone monohydrate249278-28-2 5-(1-Hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione85920-63-4

Elsewhere

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