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

• ChemBase ID: 99697
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: NCC(=O)c1ccc(cc1)F
• Canonical SMILES: NCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H8FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2
• InChIKey: HLYXSMQJWZMANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-fluorophenyl)ethanone
• Synonyms: alpha-Amino-4'fluoroacetophenone; 4-Fluorophenacylamine; 2-amino-1-(4-fluorophenyl)ethanone hydrochloride

Database IDs

• CAS Number: 369-43-7; 456-00-8
• MDL Number: MFCD01037854; MFCD00193059
• PubChem SID: 162085954
• PubChem CID: 1581177

CALCULATED PROPERTIES

• Acid pKa: 18.322128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0416417
• LogD (pH = 7.4): 0.49159598
• Log P: 0.7494654
• Molar Refractivity: 40.0369 cm^3
• Polarizability: 15.260062 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.87

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%
• Salt Data: HCl