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

• ChemBase ID: 180377
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: C(=O)(C)c1c(ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)C(=O)C)N
• InChI: InChI=1S/C8H8ClNO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,10H2,1H3
• InChIKey: AQBCDAORSNHFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1685-19-4
• PubChem SID: 164236287
• PubChem CID: 13528343

CALCULATED PROPERTIES

• Acid pKa: 16.082113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9559424
• LogD (pH = 7.4): 1.9560112
• Log P: 1.956012
• Molar Refractivity: 45.966 cm^3
• Polarizability: 17.071043 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true