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

• ChemBase ID: 68923
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: C(=O)(CN)c1c(cccc1)F
• Canonical SMILES: NCC(=O)c1ccccc1F
• InChI: InChI=1S/C8H8FNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H,5,10H2
• InChIKey: KXAXANGVOLTRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 736887-62-0
• MDL Number: MFCD08460113
• PubChem SID: 162034653
• PubChem CID: 13290662

CALCULATED PROPERTIES

• Acid pKa: 17.461075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9325306
• LogD (pH = 7.4): 0.54009646
• Log P: 0.7494654
• Molar Refractivity: 40.0369 cm^3
• Polarizability: 15.262173 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%