5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfinyl-1H-1,3-benzodiazole

• ChemBase ID: 157697
• Molecular Formular: C14H9Cl3N2O2S
• Molecular Mass: 375.65746
• Monoisotopic Mass: 373.94503158
• SMILES: CS(=O)c1[nH]c2cc(c(cc2n1)Cl)Oc1cccc(c1Cl)Cl
• Canonical SMILES: Clc1cc2nc([nH]c2cc1Oc1cccc(c1Cl)Cl)S(=O)C
• InChI: InChI=1S/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
• InChIKey: GABQPFWIQFRJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfinyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfinyl-1H-1,3-benzodiazole
• Synonyms: 5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfinyl)-1H-benzimidazole; Triclabendazole sulfoxide

Database IDs

• CAS Number: 100648-13-3
• MDL Number: MFCD09038493
• Beilstein Number: 5829656
• PubChem SID: 162251834
• PubChem CID: 127657

CALCULATED PROPERTIES

• Acid pKa: 9.222332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9894905
• LogD (pH = 7.4): 3.9839005
• Log P: 3.98959
• Molar Refractivity: 89.4586 cm^3
• Polarizability: 36.153942 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H9Cl3N2O2S

DETAILS

Sigma Aldrich - 35391

Legal Information
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