2,4-dichlorophenyl benzenesulfonate

• ChemBase ID: 157864
• Molecular Formular: C12H8Cl2O3S
• Molecular Mass: 303.16112
• Monoisotopic Mass: 301.95712048
• SMILES: c1ccc(cc1)S(=O)(=O)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H8Cl2O3S/c13-9-6-7-12(11(14)8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H
• InChIKey: OZFAFGSSMRRTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenyl benzenesulfonate
• IUPAC Traditional name: genite
• Synonyms: 2,4-Dichlorophenyl benzenesulfonate; Genite; 2,4-二氯苯基苯磺酸酯; 杀螨磺

Database IDs

• CAS Number: 97-16-5
• EC Number: 202-562-4
• MDL Number: MFCD00055413
• Beilstein Number: 2944672
• PubChem SID: 162252000; 24869037
• PubChem CID: 7327

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: 28.556438 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SK9100000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H8Cl2O3S

DETAILS

Sigma Aldrich - 45519

Legal Information
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