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

• ChemBase ID: 84965
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: NCC(=O)c1c(cccc1)Cl.Cl
• Canonical SMILES: NCC(=O)c1ccccc1Cl.Cl
• InChI: InChI=1S/C8H8ClNO.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: FVHPEPDZZJAMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-chlorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(2-chlorophenyl)ethanone hydrochloride
• Synonyms: 2-amino-1-(2-chlorophenyl)ethan-1-one hydrochloride; alpha-Amino-2'-chloroacetophenone hydrochloride; 2-Chlorophenacylamine hydrochloride

Database IDs

• CAS Number: 743357-99-5
• MDL Number: MFCD09787499
• PubChem SID: 162072081
• PubChem CID: 3014935

CALCULATED PROPERTIES

• Acid pKa: 17.77302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50966644
• LogD (pH = 7.4): 0.9852492
• Log P: 1.2108082
• Molar Refractivity: 44.6253 cm^3
• Polarizability: 17.471455 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%