2-(4-amino-2,3-difluorophenyl)acetaldehyde

• ChemBase ID: 810635
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: C(C=O)c1c(c(c(cc1)N)F)F
• Canonical SMILES: O=CCc1ccc(c(c1F)F)N
• InChI: InChI=1S/C8H7F2NO/c9-7-5(3-4-12)1-2-6(11)8(7)10/h1-2,4H,3,11H2
• InChIKey: UERLTWWFSJMJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2,3-difluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(4-amino-2,3-difluorophenyl)acetaldehyde
• Synonyms: 2,3-DIFLUORO-4-AMINO-PHENYLACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 12.915442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9088151
• LogD (pH = 7.4): 0.90885395
• Log P: 0.9088558
• Molar Refractivity: 41.5734 cm^3
• Polarizability: 14.701511 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%