1-chloro-4-{[(4-chlorophenyl)methyl]sulfanyl}benzene

• ChemBase ID: 126497
• Molecular Formular: C13H10Cl2S
• Molecular Mass: 269.1895
• Monoisotopic Mass: 267.98802668
• SMILES: Clc1ccc(SCc2ccc(Cl)cc2)cc1
• Canonical SMILES: Clc1ccc(cc1)SCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2
• InChIKey: ZHLKXBJTJHRTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-{[(4-chlorophenyl)methyl]sulfanyl}benzene; 1-chloro-4-{[(4-chlorophenyl)sulfanyl]methyl}benzene
• IUPAC Traditional name: 1-chloro-4-{[(4-chlorophenyl)methyl]sulfanyl}benzene; chlorbenside
• Synonyms: Chlorparaside; Chlorsulfacide; Chlorsulphacide; Chlorbenxide; Chlorbenzide; Mitox; Chlorbenside; 4-Chlorobenzyl 4-chlorophenyl sulfide; Chlorbensid; 4-氯苄基 4-氯苯基硫醚; 氯杀螨

Database IDs

• CAS Number: 103-17-3
• EC Number: 203-084-9
• MDL Number: MFCD00055267
• Beilstein Number: 2505694
• PubChem SID: 162220830
• PubChem CID: 7639
• Chemspider ID: 7357
• Unique Ingredient Identifier: FLR6R453DD
• Wikipedia Title: Chlorbenside

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4302473
• LogD (pH = 7.4): 5.4302473
• Log P: 5.4302473
• Molar Refractivity: 73.0883 cm^3
• Polarizability: 28.524475 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WQ2975000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: R
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H10Cl2S

DETAILS

Sigma Aldrich - 36123

Legal Information
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