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

• ChemBase ID: 70473
• Molecular Formular: C8H9ClFNO
• Molecular Mass: 189.6145632
• Monoisotopic Mass: 189.03566981
• SMILES: C(=O)(CN)c1c(cccc1)F.Cl
• Canonical SMILES: NCC(=O)c1ccccc1F.Cl
• InChI: InChI=1S/C8H8FNO.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: GFHFMCRPNVXGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93102-96-6
• MDL Number: MFCD08532458
• PubChem SID: 162036189
• PubChem CID: 13290663

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

Physical Property

• Melting Point: 199-203°C

Safety Information

• Storage Warning: Corrosive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%