1-(5-amino-2-fluorophenyl)ethan-1-one

• ChemBase ID: 96201
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: O=C(c1c(ccc(c1)N)F)C
• Canonical SMILES: Nc1ccc(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H8FNO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,10H2,1H3
• InChIKey: WYTBQTMYNBKLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-2-fluorophenyl)ethanone
• Synonyms: 5-Amino-2-fluoroacetophenone; 1-(5-Amino-2-fluorophenyl)ethan-1-one; 5'-Amino-2'-fluoroacetophenone

Database IDs

• CAS Number: 67500-19-0
• MDL Number: MFCD02090052
• PubChem SID: 162082850
• PubChem CID: 2781125

CALCULATED PROPERTIES

• Acid pKa: 15.319126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8434128
• LogD (pH = 7.4): 0.8446535
• Log P: 0.84466934
• Molar Refractivity: 41.3776 cm^3
• Polarizability: 14.894414 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-77°C

Safety Information

• Storage Warning: Irritant