1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene

• ChemBase ID: 158090
• Molecular Formular: C12H6Cl4S
• Molecular Mass: 324.05304
• Monoisotopic Mass: 321.89443191
• SMILES: c1cc(ccc1Sc1cc(c(cc1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)Sc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
• InChIKey: QUWSDLYBOVGOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene
• IUPAC Traditional name: tetrasul
• Synonyms: 2,4,4′,5-Tetrachlorodiphenyl sulfide; Tetrasul; 2,4,4′,5-四氯二苯硫化物; 杀螨好

Database IDs

• CAS Number: 2227-13-6
• EC Number: 218-761-4
• MDL Number: MFCD00018649
• Beilstein Number: 1884271
• PubChem SID: 24862557; 162252226
• PubChem CID: 16685

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.578174
• LogD (pH = 7.4): 6.578174
• Log P: 6.578174
• Molar Refractivity: 77.9613 cm^3
• Polarizability: 30.524485 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WQ3850000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 21-52
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H412
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H6Cl4S

DETAILS

Sigma Aldrich - 36568

Legal Information
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