chempirical

3,4,5-Trihydroxybenzoic acid hydrate (1:1)

C7H8O6CAS 5995-86-8188.13 g/mol

Open in Covalent MOL file
H2OOHOOHOHOH
Carboxylic acidPhenol

Properties

Molecular formula
C7H8O6
Molar mass
188.13 g/mol
Exact mass
188.0321 Da
Melting point
258–260 °C
logP
-0.32Crippen estimate
Polar surface area
129.5 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
1

Identifiers

CAS number
5995-86-8
SMILES
O.O=C(O)c1cc(O)c(O)c(O)c1
InChIKey
IUTKPPDDLYYMBE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2

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Names and synonyms

3 names
  • Benzoic acid, 3,4,5-trihydroxy-, hydrate (1:1)
  • Gallic acid, monohydrate
  • Benzoic acid, 3,4,5-trihydroxy-, monohydrate

Work with 3,4,5-Trihydroxybenzoic acid hydrate (1:1)

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

Gallic acid149-91-788 % similar 3-O-Methylgallic acid3934-84-760 % similar 4-Bromo-3,5-dihydroxybenzoic acid16534-12-658 % similar 3,5-Dihydroxy-4-methylbenzoic acid28026-96-258 % similar Trimesic acid554-95-054 % similar 3,5-Dichloro-4-hydroxybenzoic acid3336-41-253 % similar 3,5-Dibromo-4-hydroxybenzoic acid3337-62-053 % similar 4-Hydroxy-3,5-dimethylbenzoic acid4919-37-353 % similar

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

Same formula

3-Butene-1,2,3-tricarboxylic acid26326-05-6 Acrylic acid-maleic acid copolymer29132-58-9

Elsewhere

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