ethyl 2-(4-amino-2,3-difluorophenyl)acetate

• ChemBase ID: 810649
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(C(=O)OCC)c1c(c(c(cc1)N)F)F
• Canonical SMILES: CCOC(=O)Cc1ccc(c(c1F)F)N
• InChI: InChI=1S/C10H11F2NO2/c1-2-15-8(14)5-6-3-4-7(13)10(12)9(6)11/h3-4H,2,5,13H2,1H3
• InChIKey: DJNVRMBRACUBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-amino-2,3-difluorophenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-amino-2,3-difluorophenyl)acetate
• Synonyms: 4-AMINO-2,3-DIFLUOROBENZENE ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 317356-85-7

CALCULATED PROPERTIES

• Acid pKa: 17.894577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5701238
• LogD (pH = 7.4): 1.5701734
• Log P: 1.570174
• Molar Refractivity: 52.0165 cm^3
• Polarizability: 19.087257 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%