ethyl 2-amino-4,5-difluorobenzoate

• ChemBase ID: 279405
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: c1(c(cc(c(c1)F)F)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(F)c(cc1N)F
• InChI: InChI=1S/C9H9F2NO2/c1-2-14-9(13)5-3-6(10)7(11)4-8(5)12/h3-4H,2,12H2,1H3
• InChIKey: PAKOYZGJLNRSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,5-difluorobenzoate
• IUPAC Traditional name: ethyl 2-amino-4,5-difluorobenzoate
• Synonyms: ethyl 2-amino-4,5-difluorobenzoate

Database IDs

• MDL Number: MFCD11226323
• PubChem SID: 164335315
• PubChem CID: 25067385

CALCULATED PROPERTIES

• Acid pKa: 18.070072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4400017
• LogD (pH = 7.4): 2.4400086
• Log P: 2.4400086
• Molar Refractivity: 47.9651 cm^3
• Polarizability: 17.256317 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%