1,3,5-Benzenetriol, hydrate (1:2)

C₆H₁₀O₅CAS 6099-90-7162.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₀O₅
Molar mass: 162.14 g/mol
Exact mass: 162.0528 Da
Melting point: 215–217 °C (decomposes)
logP: -0.85Crippen estimate
Polar surface area: 123.7 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 0

Identifiers

CAS number

6099-90-7

SMILES

O.O.Oc1cc(O)cc(O)c1

InChIKey

MPYXTIHPALVENR-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2

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Names and synonyms

2 names

Phloroglucinol, dihydrate
1,3,5-Benzenetriol, dihydrate

Work with 1,3,5-Benzenetriol, hydrate (1:2)

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

Phloroglucinol108-73-675 % similar 5-Bromoresorcinol106120-04-150 % similar Orcinol504-15-450 % similar Resorcinol108-46-347 % similar 3,5-Dihydroxybenzyl alcohol29654-55-545 % similar 3,5-Di-tert-butylphenol1138-52-943 % similar 3,5-Dihydroxybenzonitrile19179-36-343 % similar 5-Methoxyresorcinol2174-64-343 % similar

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

Same formula

Diethyl pyrocarbonate1609-47-8 Dimethyl malate38115-87-6 2-C-Methyl-D-ribono-1,4-lactone492-30-8 Levoglucosan498-07-7 1,3-Dimethyl 2-methoxypropanedioate5018-30-4 3-Hydroxy-3-methylglutaric acid503-49-1 Conduritol B epoxide6090-95-5 (S)-(-)-Dimethyl malate617-55-0

Elsewhere

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