2-amino-1-(2,4-difluorophenyl)ethan-1-one hydrochloride

• ChemBase ID: 95058
• Molecular Formular: C8H8ClF2NO
• Molecular Mass: 207.6050264
• Monoisotopic Mass: 207.026248
• SMILES: O=C(c1c(cc(cc1)F)F)CN.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1F)F.Cl
• InChI: InChI=1S/C8H7F2NO.ClH/c9-5-1-2-6(7(10)3-5)8(12)4-11;/h1-3H,4,11H2;1H
• InChIKey: IVNYKZOEFAMYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,4-difluorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(2,4-difluorophenyl)ethanone hydrochloride
• Synonyms: 2-Amino-2',4'-difluoroacetophenone hydrochloride; 2,4-Difluorophenacylamine hydrochloride 99%; 2-AMino-1-(2,4-difluorophenyl)ethanone hydrochloride

Database IDs

• CAS Number: 786719-60-6
• MDL Number: MFCD07783701
• PubChem SID: 162081709
• PubChem CID: 24721075

CALCULATED PROPERTIES

• Acid pKa: 17.519154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7965095
• LogD (pH = 7.4): 0.68005663
• Log P: 0.8921674
• Molar Refractivity: 40.2533 cm^3
• Polarizability: 15.034962 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%