N-(3-fluoro-4-methylphenyl)-4-methylbenzamide

• ChemBase ID: 299810
• Molecular Formular: C15H14FNO
• Molecular Mass: 243.2761632
• Monoisotopic Mass: 243.10594229
• SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)F)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C15H14FNO/c1-10-3-6-12(7-4-10)15(18)17-13-8-5-11(2)14(16)9-13/h3-9H,1-2H3,(H,17,18)
• InChIKey: OWQDZYRWBHZBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluoro-4-methylphenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(3-fluoro-4-methylphenyl)-4-methylbenzamide
• Synonyms: N-(3-Fluoro-4-methylphenyl)-4-methylbenzamide

Database IDs

• CAS Number: 328026-91-1
• MDL Number: MFCD02603470
• PubChem SID: 180685341
• PubChem CID: 730635

CALCULATED PROPERTIES

• Acid pKa: 13.8927555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2346754
• LogD (pH = 7.4): 4.2346754
• Log P: 4.2346754
• Molar Refractivity: 71.8903 cm^3
• Polarizability: 26.113964 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
• 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%