chempirical

2',4',6'-Trihydroxyacetophenone monohydrate

C8H10O5CAS 249278-28-2186.16 g/mol

Open in Covalent MOL file
OHOOHHOH2O
KetonePhenol

Properties

Molecular formula
C8H10O5
Molar mass
186.16 g/mol
Exact mass
186.0528 Da
logP
0.18Crippen estimate
Polar surface area
109.3 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
1

Identifiers

CAS number
249278-28-2
SMILES
CC(=O)C1=C(C=C(C=C1O)O)O.O
InChIKey
GDSIBPPJKSBCMF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4.H2O/c1-4(9)8-6(11)2-5(10)3-7(8)12;/h2-3,10-12H,1H3;1H2

Weigh it out

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

Work with 2',4',6'-Trihydroxyacetophenone 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.

2,4,6-Trihydroxyacetophenone480-66-0Anhydrous

Similar compounds

3,5-Dihydroxy-4-acetyltoluene1634-34-061 % similar 2,4-Diacetylphloroglucinol2161-86-658 % similar 2′,6′-Dihydroxyacetophenone699-83-255 % similar 2′,4′-Dihydroxyacetophenone89-84-953 % similar 3,5-Dihydroxyacetophenone51863-60-652 % similar Phloroglucinol carboxylic acid83-30-750 % similar Flopropione2295-58-149 % similar Methyl 2,4,6-trihydroxybenzoate3147-39-549 % 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 4-Hydroxymandelic acid monohydrate184901-84-6

Elsewhere

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