1-(5-amino-2-chlorophenyl)ethan-1-one

• ChemBase ID: 180122
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c1(C(=O)C)c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C8H8ClNO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,10H2,1H3
• InChIKey: OFXIFGBYOCETDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-2-chlorophenyl)ethanone
• Synonyms: 5-Amino-2-chloroacetophenone

Database IDs

• CAS Number: 99914-14-4
• PubChem SID: 164236032
• PubChem CID: 1501911

CALCULATED PROPERTIES

• Acid pKa: 15.622602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3053249
• LogD (pH = 7.4): 1.3060035
• Log P: 1.306012
• Molar Refractivity: 45.966 cm^3
• Polarizability: 17.084528 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true