methyl 4-amino-2,3,5,6-tetrafluorobenzoate

• ChemBase ID: 97296
• Molecular Formular: C8H5F4NO2
• Molecular Mass: 223.1244128
• Monoisotopic Mass: 223.02564129
• SMILES: Nc1c(c(c(c(c1F)F)C(=O)OC)F)F
• Canonical SMILES: COC(=O)c1c(F)c(F)c(c(c1F)F)N
• InChI: InChI=1S/C8H5F4NO2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h13H2,1H3
• InChIKey: QHJAHQQDVVZPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2,3,5,6-tetrafluorobenzoate
• IUPAC Traditional name: methyl 4-amino-2,3,5,6-tetrafluorobenzoate
• Synonyms: 4-Aminotetrafluorobenzoic acid, methyl ester; Methyl 4-aminotetrafluorobenzoate

Database IDs

• CAS Number: 715-37-7
• MDL Number: MFCD04039253
• PubChem SID: 162083907
• PubChem CID: 2782457

CALCULATED PROPERTIES

• Acid pKa: 11.969344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7186044
• LogD (pH = 7.4): 1.7185936
• Log P: 1.7186046
• Molar Refractivity: 43.6493 cm^3
• Polarizability: 15.293454 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant