1-(4-aminophenyl)-2-chloroethan-1-one

• ChemBase ID: 797863
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: C(=O)(CCl)c1ccc(cc1)N
• Canonical SMILES: ClCC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H8ClNO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5,10H2
• InChIKey: PMVLUYJPOCBXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-aminophenyl)-2-chloroethanone
• Synonyms: 1-(4-Amino-phenyl)-2-chloro-ethanone

Database IDs

• CAS Number: 2631-71-2

CALCULATED PROPERTIES

• Acid pKa: 15.866893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2386295
• LogD (pH = 7.4): 1.2393026
• Log P: 1.2393112
• Molar Refractivity: 45.9144 cm^3
• Polarizability: 17.035116 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%