3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboxamide

• ChemBase ID: 157362
• Molecular Formular: C11H5Cl2N3OS
• Molecular Mass: 298.1479
• Monoisotopic Mass: 296.95303816
• SMILES: c1ccc(c(c1)C#N)NC(=O)c1c(c(ns1)Cl)Cl
• Canonical SMILES: N#Cc1ccccc1NC(=O)c1snc(c1Cl)Cl
• InChI: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)
• InChIKey: WLPCAERCXQSYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboxamide
• IUPAC Traditional name: 3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboxamide
• Synonyms: 3,4-Dichloro-2′-cyano-1,2-thiazole-5-carboxanilide; 3,4-Dichloro-N-(2-cyanophenyl)-5-isothiazolecarboxamide; Isotianil; 3,4-二氯-2′-氰基-1,2-噻唑-5-苯胺基甲酰; 3,4-二氯-N-(2-氰苯基)-5-异噻唑甲酰胺; 异噻菌胺

Database IDs

• MDL Number: MFCD16652537
• PubChem SID: 162251499
• PubChem CID: 9796266

CALCULATED PROPERTIES

• Acid pKa: 7.957827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.450111
• LogD (pH = 7.4): 3.3513706
• Log P: 3.4515462
• Molar Refractivity: 73.7091 cm^3
• Polarizability: 26.628002 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H5Cl2N3OS

DETAILS

Sigma Aldrich - 32524

Legal Information
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