N-(3-chloro-4-methoxyphenyl)-2-fluorobenzamide

• ChemBase ID: 300557
• Molecular Formular: C14H11ClFNO2
• Molecular Mass: 279.6940432
• Monoisotopic Mass: 279.0462345
• SMILES: COc1ccc(cc1Cl)NC(=O)c1ccccc1F
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)c1ccccc1F
• InChI: InChI=1S/C14H11ClFNO2/c1-19-13-7-6-9(8-11(13)15)17-14(18)10-4-2-3-5-12(10)16/h2-8H,1H3,(H,17,18)
• InChIKey: PXQDULFVCYBPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-2-fluorobenzamide
• Synonyms: N-(3-Chloro-4-methoxyphenyl)-2-fluorobenzamide

Database IDs

• CAS Number: 415943-80-5
• MDL Number: MFCD00815981

CALCULATED PROPERTIES

• Acid pKa: 12.196879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6542058
• LogD (pH = 7.4): 3.6541994
• Log P: 3.654206
• Molar Refractivity: 73.0759 cm^3
• Polarizability: 27.05074 Å^3
• Polar Surface Area: 38.33 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: 26-37-60
• 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%