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

• ChemBase ID: 97533
• Molecular Formular: C9H7F4NO2
• Molecular Mass: 237.1509928
• Monoisotopic Mass: 237.04129135
• SMILES: Nc1c(c(c(c(c1F)F)C(=O)OCC)F)F
• Canonical SMILES: CCOC(=O)c1c(F)c(F)c(c(c1F)F)N
• InChI: InChI=1S/C9H7F4NO2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2,14H2,1H3
• InChIKey: BMEYIUXRDDPFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039266
• PubChem SID: 162084140
• PubChem CID: 2782459

CALCULATED PROPERTIES

• Acid pKa: 11.966326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0754123
• LogD (pH = 7.4): 2.0754015
• Log P: 2.0754125
• Molar Refractivity: 48.3979 cm^3
• Polarizability: 17.048513 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80.5-81.5°C

Safety Information

• Storage Warning: Irritant