4-chloro-2-fluoro-N-methoxy-N-methylbenzamide

• ChemBase ID: 796758
• Molecular Formular: C9H9ClFNO2
• Molecular Mass: 217.6246632
• Monoisotopic Mass: 217.03058443
• SMILES: c1(c(cc(cc1)Cl)F)C(=O)N(C)OC
• Canonical SMILES: CON(C(=O)c1ccc(cc1F)Cl)C
• InChI: InChI=1S/C9H9ClFNO2/c1-12(14-2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3
• InChIKey: GYECROLIZPLTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-N-methoxy-N-methylbenzamide
• IUPAC Traditional name: 4-chloro-2-fluoro-N-methoxy-N-methylbenzamide
• Synonyms: 4-Chloro-2-fluoro-N-Methoxy-N-MethylbenzaMide

Database IDs

• CAS Number: 198967-23-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.169088
• LogD (pH = 7.4): 2.169088
• Log P: 2.169088
• Molar Refractivity: 51.3012 cm^3
• Polarizability: 19.233257 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%