2-amino-1-(3-fluorophenyl)ethan-1-one hydrochloride

• ChemBase ID: 97457
• Molecular Formular: C8H9ClFNO
• Molecular Mass: 189.6145632
• Monoisotopic Mass: 189.03566981
• SMILES: O=C(c1cc(ccc1)F)CN.Cl
• Canonical SMILES: NCC(=O)c1cccc(c1)F.Cl
• InChI: InChI=1S/C8H8FNO.ClH/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: XMPKWGFAPGELLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-fluorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3-fluorophenyl)ethanone hydrochloride
• Synonyms: 2-Amino-3'-fluoroacetophenone hydrochloride; 2-Amino-1-(3-fluorophenyl)ethan-1-one hydrochloride; 3-Fluorophenacylamine hydrochloride 95%

Database IDs

• CAS Number: 93102-97-7
• MDL Number: MFCD08532459
• PubChem SID: 162084064
• PubChem CID: 13290665

CALCULATED PROPERTIES

• Acid pKa: 18.031797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0018743
• LogD (pH = 7.4): 0.5102086
• Log P: 0.7494654
• Molar Refractivity: 40.0369 cm^3
• Polarizability: 15.260746 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-204°C

Safety Information

• Storage Warning: Irritant