4-chloro-2-[(5-chloro-2-hydroxyphenyl)sulfanyl]phenol

• ChemBase ID: 57867
• Molecular Formular: C12H8Cl2O2S
• Molecular Mass: 287.16172
• Monoisotopic Mass: 285.96220586
• SMILES: c1cc(cc(c1O)Sc1cc(ccc1O)Cl)Cl
• Canonical SMILES: Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl
• InChI: InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H
• InChIKey: ANUSOIHIIPAHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(5-chloro-2-hydroxyphenyl)sulfanyl]phenol
• IUPAC Traditional name: novex; 4-chloro-2-[(5-chloro-2-hydroxyphenyl)sulfanyl]phenol
• Synonyms: 2,2'-Thiobis(4-chlorophenol); Chlorhydrosulfide; Fentichlor; Ovitrol; Phentichlorum; Fenticlor

Database IDs

• CAS Number: 97-24-5
• MDL Number: MFCD00031479
• PubChem SID: 162062630
• PubChem CID: 7329

CALCULATED PROPERTIES

• Acid pKa: 6.3533564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.706402
• LogD (pH = 7.4): 3.709956
• Log P: 4.7629538
• Molar Refractivity: 72.3135 cm^3
• Polarizability: 27.930605 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Application(s): Actericide; Anthelmintic; Fungicide

REFERENCES

• Ariyan, Z.S. et al., J.C.S., 1962, 3876, (synth)
• Fogg, A.G. et al., Anal. Chim. Acta, 1970, 51, 265, (metal complexes)
• Gurvich, Ya.A. et al., Zh. Obshch. Khim., 1970, 40, 2691, (pmr)
• Ivanova, T.M. et al., Izv. Akad. Nauk SSSR, Ser. Khim., 1971, 435, (ir)
• Denisova, L.I. et al., Khim.-Farm. Zh., 1973, 7, 33, (pharmacol)
• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 2196
• Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 404