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

• ChemBase ID: 92664
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: O=C(c1cc(ccc1)Cl)CN.Cl
• Canonical SMILES: NCC(=O)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C8H8ClNO.ClH/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: ORPJIXJTXWDVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-chlorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3-chlorophenyl)ethanone hydrochloride
• Synonyms: 2-Amino-3'-chloroacetophenone hydrochloride; 2-Amino-1-(3-chlorophenyl)ethan-1-one hydrochloride; 3-Chlorophenacylamine hydrochloride

Database IDs

• CAS Number: 51084-83-4
• MDL Number: MFCD01673084
• PubChem SID: 162079362
• PubChem CID: 3026271

CALCULATED PROPERTIES

• Acid pKa: 18.121721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55289286
• LogD (pH = 7.4): 0.96588355
• Log P: 1.2108082
• Molar Refractivity: 44.6253 cm^3
• Polarizability: 17.45672 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant