1,2,4-trichloro-5-(4-chlorobenzenesulfonyl)benzene

• ChemBase ID: 129779
• Molecular Formular: C12H6Cl4O2S
• Molecular Mass: 356.05184
• Monoisotopic Mass: 353.88426115
• SMILES: c1cc(ccc1S(=O)(=O)c1cc(c(cc1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H
• InChIKey: MLGCXEBRWGEOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-(4-chlorobenzenesulfonyl)benzene
• IUPAC Traditional name: duphar
• Synonyms: Tetradifon; 2,4,4′,5-Tetrachlorodiphenyl sulfone; Tetradifon; 2,4,4′,5-四氯二苯砜; 三氯杀螨砜

Database IDs

• CAS Number: 116-29-0
• EC Number: 204-134-2
• MDL Number: MFCD00018127
• Beilstein Number: 2292528
• PubChem SID: 24899294; 162224067; 24869238
• PubChem CID: 8305
• KEGG ID: C18451
• Unique Ingredient Identifier: TIP8EA8VTS
• Wikipedia Title: Tetradifon

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3442593
• LogD (pH = 7.4): 5.3442593
• Log P: 5.3442593
• Molar Refractivity: 78.8094 cm^3
• Polarizability: 32.076054 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WR5850000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C12H6Cl4O2S

DETAILS

Sigma Aldrich - 45680

Legal Information
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