1-chloro-4-[(4-chlorobenzenesulfinyl)methyl]benzene

• ChemBase ID: 158037
• Molecular Formular: C13H10Cl2OS
• Molecular Mass: 285.1889
• Monoisotopic Mass: 283.9829413
• SMILES: c1cc(ccc1CS(=O)c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)CS(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2OS/c14-11-3-1-10(2-4-11)9-17(16)13-7-5-12(15)6-8-13/h1-8H,9H2
• InChIKey: HWBAOLWSMWCAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(4-chlorobenzenesulfinyl)methyl]benzene
• IUPAC Traditional name: 1-chloro-4-[(4-chlorobenzenesulfinyl)methyl]benzene
• Synonyms: Chlorbensid sulfoxide; 氯杀螨亚砜

Database IDs

• CAS Number: 7047-28-1
• MDL Number: MFCD01863035
• Beilstein Number: 2531099
• PubChem SID: 162252173; 24869680
• PubChem CID: 312171

CALCULATED PROPERTIES

• Acid pKa: 19.970318
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.791412
• LogD (pH = 7.4): 3.791412
• Log P: 3.791412
• Molar Refractivity: 74.614 cm^3
• Polarizability: 29.091131 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H10Cl2OS

DETAILS

Sigma Aldrich - 46032

Legal Information
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