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

• ChemBase ID: 113120
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: C(=O)(c1ccc(cc1)Cl)CN
• Canonical SMILES: NCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2
• InChIKey: KIFWACLIANOVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-chlorophenyl)ethanone
• Synonyms: 2-amino-1-(4-chlorophenyl)ethanone hydrochloride; 2-AMino-1-(4-chlorophenyl)ethanone

Database IDs

• CAS Number: 7644-03-3
• MDL Number: MFCD00193061
• PubChem SID: 162097753
• PubChem CID: 21637

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

• Partition Coefficient: 1.309

Product Information

• Purity: 95+%; 97%
• Salt Data: HCl