1,2,4-trichloro-5-[(2,4,5-trichlorophenyl)disulfanyl]benzene

• ChemBase ID: 251287
• Molecular Formular: C12H4Cl6S2
• Molecular Mass: 425.00816
• Monoisotopic Mass: 421.78855821
• SMILES: c1(cc(c(cc1Cl)Cl)Cl)SSc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1SSc1cc(Cl)c(cc1Cl)Cl)Cl
• InChI: InChI=1S/C12H4Cl6S2/c13-5-1-9(17)11(3-7(5)15)19-20-12-4-8(16)6(14)2-10(12)18/h1-4H
• InChIKey: ZUVJVEOHQKNMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-[(2,4,5-trichlorophenyl)disulfanyl]benzene
• IUPAC Traditional name: 1,2,4-trichloro-5-[(2,4,5-trichlorophenyl)disulfanyl]benzene
• Synonyms: 1,2,4-trichloro-5-[(2,4,5-trichlorophenyl)disulfanyl]benzene

Database IDs

• MDL Number: MFCD00000551
• PubChem SID: 164307197
• PubChem CID: 77421

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.198013
• LogD (pH = 7.4): 8.198013
• Log P: 8.198013
• Molar Refractivity: 91.289 cm^3
• Polarizability: 37.528595 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 - 144°C
• Hydrophobicity(logP): 8.018

Product Information

• Purity: 95%