chempirical

Benzenehexol

C6H6O6CAS 608-80-0174.11 g/mol

Open in Covalent MOL file
HOHOOHOHOHHO
Phenol

Properties

Molecular formula
C6H6O6
Molar mass
174.11 g/mol
Exact mass
174.0164 Da
Melting point
above 300 °C
logP
-0.08Crippen estimate
Polar surface area
121.4 Ų
H-bond donors / acceptors
6 / 6
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
608-80-0
SMILES
Oc1c(O)c(O)c(O)c(O)c1O
InChIKey
VWPUAXALDFFXJW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H

Weigh it out

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

Names and synonyms

5 names
  • 1,2,3,4,5,6-Benzenehexol
  • Benzene, hexahydroxy-
  • Hexahydroxybenzene
  • NSC 528169
  • 1,2,3,4,5,6-Benzenehexaol

Reactions

Work with Benzenehexol

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

2,3,5,6-Tetrabromo-1,4-benzenediol2641-89-642 % similar Squaric acid2892-51-542 % similar Tetrachloro-P-hydroquinone87-87-642 % similar Tetrachlorocatechol1198-55-638 % similar Croconic acid488-86-838 % similar Pentabromophenol608-71-938 % similar Pentachlorophenol87-86-538 % similar Pyrogallol87-66-133 % similar

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

Same formula

trans-Aconitic acid4023-65-8 Isocitric acid lactone4702-32-3 Dehydroascorbic acid490-83-5 Aconitic acid499-12-7 cis-Aconitic acid585-84-2

Elsewhere

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