N-(4-chloro-2-fluorophenyl)-2-fluorobenzamide

• ChemBase ID: 300359
• Molecular Formular: C13H8ClF2NO
• Molecular Mass: 267.6585264
• Monoisotopic Mass: 267.026248
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1F)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)NC(=O)c1ccccc1F
• InChI: InChI=1S/C13H8ClF2NO/c14-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)15/h1-7H,(H,17,18)
• InChIKey: WVEKJKMSVIRUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-2-fluorobenzamide
• Synonyms: 2-Fluoro-N-(2-fluoro-4-chlorophenyl)benzamide

Database IDs

• CAS Number: 545440-44-6
• MDL Number: MFCD03391782

CALCULATED PROPERTIES

• Acid pKa: 10.902828
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9545774
• LogD (pH = 7.4): 3.9544497
• Log P: 3.954579
• Molar Refractivity: 66.8291 cm^3
• Polarizability: 24.240898 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 97%