2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 157290
• Molecular Formular: C18H12Cl2N2O
• Molecular Mass: 343.20668
• Monoisotopic Mass: 342.03266837
• SMILES: c1ccc(c(c1)c1ccc(cc1)Cl)NC(=O)c1cccnc1Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
• InChIKey: WYEMLYFITZORAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: boscalid
• Synonyms: 2-Chloro-N-(4′-chlorobiphenyl-2- yl)-nicotinamide; Boscalid; 2-氯-N-(4′-氯联苯-2-基)烟酰胺; 啶酰菌胺

Database IDs

• CAS Number: 188425-85-6
• MDL Number: MFCD06795150
• PubChem SID: 24860570; 162251427
• PubChem CID: 213013

CALCULATED PROPERTIES

• Acid pKa: 10.703037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9229465
• LogD (pH = 7.4): 4.9227448
• Log P: 4.9229503
• Molar Refractivity: 95.2417 cm^3
• Polarizability: 36.789368 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H12Cl2N2O

DETAILS

Sigma Aldrich - 33875

Legal Information
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