methyl 5-chloro-2-methoxy-4-(trifluoroacetamido)benzoate

• ChemBase ID: 173445
• Molecular Formular: C11H9ClF3NO4
• Molecular Mass: 311.6416696
• Monoisotopic Mass: 311.01722011
• SMILES: c1(cc(c(cc1OC)NC(=O)C(F)(F)F)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(cc1OC)NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3NO4/c1-19-8-4-7(16-10(18)11(13,14)15)6(12)3-5(8)9(17)20-2/h3-4H,1-2H3,(H,16,18)
• InChIKey: HEXVTXQYKCOVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-methoxy-4-(trifluoroacetamido)benzoate
• IUPAC Traditional name: methyl 5-chloro-2-methoxy-4-(trifluoroacetamido)benzoate
• Synonyms: 5-Chloro-2-methoxy-4-[(trifluoroacetyl)amino]benzoic Acid Methyl Ester; Methyl 5-Chloro-2-methoxy-4-trifluoroacetamidobenzoate

Database IDs

• CAS Number: 447438-06-4
• PubChem SID: 164229355
• PubChem CID: 19170678

CALCULATED PROPERTIES

• Acid pKa: 9.7389765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7931113
• LogD (pH = 7.4): 2.791249
• Log P: 2.7931352
• Molar Refractivity: 65.2245 cm^3
• Polarizability: 23.778837 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 78-80°C