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

• ChemBase ID: 41544
• Molecular Formular: C8H9ClFNO
• Molecular Mass: 189.6145632
• Monoisotopic Mass: 189.03566981
• SMILES: C(=O)(c1ccc(cc1)F)CN.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C8H8FNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: KQROOJFZQSQJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-fluorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-fluorophenyl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(4-fluorophenyl)ethanone hydrochloride; 2-amino-1-(4-fluorophenyl)ethan-1-one hydrochloride; 2-Amino-1-(4-fluorophenyl)-1-ethanone hydrochloride; 2-Amino-1-(4-fluorophenyl)ethan-1-one hydrochloride; 2-Amino-4'-fluoroacetophenone hydrochloride; 4-Fluorophenacylamine hydrochloride 95%

Database IDs

• CAS Number: 456-00-8
• MDL Number: MFCD00193059
• PubChem SID: 162046307
• PubChem CID: 13290666

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

• Melting Point: 238 - 242 °C; 238-242°C
• Hydrophobicity(logP): 0.754

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%