6-amino-2,3-difluorophenyl acetate

• ChemBase ID: 810609
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: CC(=O)Oc1c(c(ccc1N)F)F
• Canonical SMILES: CC(=O)Oc1c(N)ccc(c1F)F
• InChI: InChI=1S/C8H7F2NO2/c1-4(12)13-8-6(11)3-2-5(9)7(8)10/h2-3H,11H2,1H3
• InChIKey: XPYMWLZPAFMCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-difluorophenyl acetate
• IUPAC Traditional name: 6-amino-2,3-difluorophenyl acetate
• Synonyms: 6-AMINO-2,3-DIFLUOROBENZENE ACETIC ACID

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.275558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0369397
• LogD (pH = 7.4): 1.0369841
• Log P: 1.0369847
• Molar Refractivity: 42.3236 cm^3
• Polarizability: 15.46269 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Purity: 98%