chempirical

Bithionol

C12H6Cl4O2SCAS 97-18-7356.04 g/mol

Open in Covalent MOL file
OHClClSClClOH
Aryl halidePhenolSulfide

Properties

Molecular formula
C12H6Cl4O2S
Molar mass
356.04 g/mol
Exact mass
353.8843 Da
Density
1.73 g/mL (at 25 °C)
Melting point
188 °C
pKa
4.82, 10.5
Water solubility
4 mg/L (25 °C)
logP
5.86Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
97-18-7
SMILES
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey
JFIOVJDNOJYLKP-UHFFFAOYSA-N
InChI
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

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Names and synonyms

25 names · show all
  • Phenol, 2,2′-thiobis[4,6-dichloro-
  • 2,2′-Thiobis[4,6-dichlorophenol]
  • XL 7
  • CP 3438
  • Actamer
  • Bidiphen
  • Bitin
  • 2-Hydroxy-3,5-dichlorophenyl sulphide
  • Lorothidol
  • Lorothiodol
  • Neopellis
  • Vancide BL
  • Bis(2-hydroxy-3,5-dichlorophenyl) sulfide
  • 2,2′-Dihydroxy-3,3′,5,5′-tetrachlorodiphenyl sulfide
  • Bithin
  • Bitionol
  • Bisoxyphen
  • D 26
  • Nobacter
  • TKhSD
  • NSC 47129
  • NSC 9872
  • 2,2-Thiobis(4,6-dichlorophenol)
  • 2,4-Dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol
  • 2,4-Dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)sulfanyl]phenol

Work with Bithionol

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

2,4,6-Trichlorophenol88-06-267 % similar 2,4-Dichloro-6-methylphenol1570-65-653 % similar 2-Amino-4,6-dichlorophenol527-62-853 % similar 3,5-Dichlorosalicylaldehyde90-60-848 % similar 3,5-Dichlorosalicylic acid320-72-946 % similar Fenticlor97-24-545 % similar 3',5'-Dichloro-2'-hydroxyacetophenone3321-92-444 % similar 2,4-Dichloro-6-nitrophenol609-89-244 % similar

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

Same formula

Tetradifon116-29-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook