5-chloro-6-(2,3-dichlorophenoxy)-2-[(2H3)methylsulfanyl]-1H-1,3-benzodiazole

• ChemBase ID: 157695
• Molecular Formular: C14H9Cl3N2OS
• Molecular Mass: 359.65806
• Monoisotopic Mass: 357.95011696
• SMILES: CSc1[nH]c2cc(c(cc2n1)Cl)Oc1cccc(c1Cl)Cl
• Canonical SMILES: CSc1nc2c([nH]1)cc(c(c2)Cl)Oc1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
• InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(2,3-dichlorophenoxy)-2-[(^2H₃)methylsulfanyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-6-(2,3-dichlorophenoxy)-2-[(^2H₃)methylsulfanyl]-1H-1,3-benzodiazole
• Synonyms: 5-Chloro-6-(2,3-dichlorophenoxy)-2-(methyl-d3-thio)-1H-benzimidazole; Triclabendazole-(methyl-d3)

Database IDs

• MDL Number: MFCD20264917
• PubChem SID: 162251832
• PubChem CID: 71312590

CALCULATED PROPERTIES

• Acid pKa: 10.308277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.8531737
• LogD (pH = 7.4): 5.8835135
• Log P: 5.8843923
• Molar Refractivity: 87.8559 cm^3
• Polarizability: 35.5706 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

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

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14D3H6Cl3N2OS

DETAILS

Sigma Aldrich - 35393

Legal Information
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