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

• ChemBase ID: 299770
• Molecular Formular: C13H8ClF3N2O
• Molecular Mass: 300.6636296
• Monoisotopic Mass: 300.02772523
• SMILES: c1ccc(c(c1)C(F)(F)F)NC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H8ClF3N2O/c14-11-7-8(5-6-18-11)12(20)19-10-4-2-1-3-9(10)13(15,16)17/h1-7H,(H,19,20)
• InChIKey: WADITROTZZOYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• Synonyms: 2-Chloro-N-[2-(trifluoromethyl)phenyl]isonicotinamide; 2-Chloro-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide

Database IDs

• CAS Number: 1040055-59-1
• MDL Number: MFCD13356472
• PubChem SID: 180685301
• PubChem CID: 29789317

CALCULATED PROPERTIES

• Acid pKa: 11.8515415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5495284
• LogD (pH = 7.4): 3.549514
• Log P: 3.5495286
• Molar Refractivity: 71.2744 cm^3
• Polarizability: 25.192495 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%