1-(3-amino-4-chlorophenyl)ethan-1-one

• ChemBase ID: 82286
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: O=C(c1cc(c(cc1)Cl)N)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C8H8ClNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
• InChIKey: CELXPDXOZXEXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-4-chlorophenyl)ethanone
• Synonyms: 1-(3-Amino-4-chlorophenyl)ethan-1-one; 3'-Amino-4'-chloroacetophenone; 1-(3-amino-4-chlorophenyl)ethan-1-one

Database IDs

• CAS Number: 79406-57-8
• MDL Number: MFCD00122619
• PubChem SID: 162069405
• PubChem CID: 2778325

CALCULATED PROPERTIES

• Acid pKa: 16.097843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3059149
• LogD (pH = 7.4): 1.3060108
• Log P: 1.306012
• Molar Refractivity: 45.966 cm^3
• Polarizability: 17.087004 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C; 104-109°C
• Hydrophobicity(logP): 1.604

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%; 95+%