1-(4-amino-3-fluorophenyl)ethan-1-one

• ChemBase ID: 180087
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: C(=O)(C)c1cc(c(cc1)N)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)F)N
• InChI: InChI=1S/C8H8FNO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,10H2,1H3
• InChIKey: HAGOSDNWHSSVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-3-fluorophenyl)ethanone
• Synonyms: 4'-Amino-3'-fluoroacetophenone; 1-(4-Amino-3-fluorophenyl)ethanone

Database IDs

• CAS Number: 73792-22-0
• MDL Number: MFCD12032124
• PubChem SID: 164235997
• PubChem CID: 3018463

CALCULATED PROPERTIES

• Acid pKa: 16.366055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8446489
• LogD (pH = 7.4): 0.84466904
• Log P: 0.84466934
• Molar Refractivity: 41.3776 cm^3
• Polarizability: 14.89344 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%