2-(6-amino-2,3-difluorophenyl)acetaldehyde

• ChemBase ID: 810626
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: C(C=O)c1c(c(ccc1N)F)F
• Canonical SMILES: O=CCc1c(N)ccc(c1F)F
• InChI: InChI=1S/C8H7F2NO/c9-6-1-2-7(11)5(3-4-12)8(6)10/h1-2,4H,3,11H2
• InChIKey: XQEUCQHPHYGLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-2,3-difluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(6-amino-2,3-difluorophenyl)acetaldehyde
• Synonyms: 2,3-DIFLUORO-6-AMINO-PHENYLACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 12.204878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90868545
• LogD (pH = 7.4): 0.9088468
• Log P: 0.9088558
• Molar Refractivity: 41.5734 cm^3
• Polarizability: 14.700482 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%