4-chlorophenyl 4-chlorobenzene-1-sulfonate

• ChemBase ID: 158146
• Molecular Formular: C12H8Cl2O3S
• Molecular Mass: 303.16112
• Monoisotopic Mass: 301.95712048
• SMILES: c1cc(ccc1OS(=O)(=O)c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
• InChIKey: RZXLPPRPEOUENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: mitran
• Synonyms: 4-Chlorophenyl 4-chlorobenzenesulfonate; Difenson; Ovex; Chlorfenson; 4-氯苯基-4-氯苯磺酸酯; 螨净; 除螨酯; 杀螨酯

Database IDs

• CAS Number: 80-33-1
• EC Number: 201-270-4
• MDL Number: MFCD00055266
• Beilstein Number: 2944674
• PubChem SID: 162252282
• PubChem CID: 6635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.398161
• LogD (pH = 7.4): 4.398161
• Log P: 4.398161
• Molar Refractivity: 70.55 cm^3
• Polarizability: 28.534765 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DB5250000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-38-50/53
• Safety Statements: 37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-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: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H8Cl2O3S

DETAILS

Sigma Aldrich - 36124

Legal Information
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