N-(4-fluorophenyl)-3-methylbenzamide

• ChemBase ID: 299346
• Molecular Formular: C14H12FNO
• Molecular Mass: 229.2495832
• Monoisotopic Mass: 229.09029223
• SMILES: Fc1ccc(cc1)NC(=O)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H12FNO/c1-10-3-2-4-11(9-10)14(17)16-13-7-5-12(15)6-8-13/h2-9H,1H3,(H,16,17)
• InChIKey: RIKXXGKUWBULKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(4-fluorophenyl)-3-methylbenzamide
• Synonyms: N-(4-Fluorophenyl)-3-methylbenzamide

Database IDs

• CAS Number: 198879-86-6
• MDL Number: MFCD00157767
• PubChem SID: 180684877
• PubChem CID: 531961

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.967718
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7212539
• LogD (pH = 7.4): 3.7212539
• Log P: 3.7212539
• Molar Refractivity: 66.8491 cm^3
• Polarizability: 24.348919 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2

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%