2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 8243
• Molecular Formular: C14H9F4NO
• Molecular Mass: 283.2209728
• Monoisotopic Mass: 283.06202679
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)F
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F4NO/c15-12-4-2-1-3-11(12)13(20)19-10-7-5-9(6-8-10)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: DHIJRCCTFZYRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide
• Synonyms: 2-Fluoro-4'-(trifluoromethyl)benzanilide; N-[4-(Trifluoromethyl)phenyl]-2-fluorobenzamide 97%; N-[4-(Trifluoromethyl)phenyl]-2-fluorobenzamide; 2-Fluoro-N-[4-(trifluoromethyl)phenyl]benzamide

Database IDs

• CAS Number: 2053-96-5
• MDL Number: MFCD00045093
• PubChem SID: 160971550
• PubChem CID: 1810433

CALCULATED PROPERTIES

• Acid pKa: 12.548088
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.085681
• LogD (pH = 7.4): 4.085678
• Log P: 4.085681
• Molar Refractivity: 67.7816 cm^3
• Polarizability: 23.798695 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%