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

• ChemBase ID: 19026
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: C(=O)(c1ccc(cc1)Cl)CN.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C8H8ClNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: OVKMQHKVUWBLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-chlorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-chlorophenyl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(4-chlorophenyl)ethan-1-one hydrochloride; alpha-Amino-4'-chloroacetophenone hydrochloride; 4-Chlorophenacylamine hydrochloride 95%; 2-amino-1-(4-chlorophenyl)ethanone hydrochloride; 2-Amino-1-(4-chlorophenyl)-1-ethanone hydrochloride

Database IDs

• CAS Number: 5467-71-0; 7644-03-3
• MDL Number: MFCD00193061
• PubChem SID: 160982333
• PubChem CID: 2798211

CALCULATED PROPERTIES

• Acid pKa: 18.229092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5676292
• LogD (pH = 7.4): 0.9589884
• Log P: 1.2108082
• Molar Refractivity: 44.6253 cm^3
• Polarizability: 17.459362 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 (dec) °C; 262°C; 277 - 279°C
• Hydrophobicity(logP): 1.324

Safety Information

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

Product Information

• Purity: >97%; 95%; 98%
• Salt Data: HCl