1-(2-chloro-5-nitrophenyl)ethan-1-one

• ChemBase ID: 796818
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: C(=O)(C)c1c(ccc(c1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3
• InChIKey: PNXVQYABDFYOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-5-nitrophenyl)ethanone
• Synonyms: 1-(2-Chloro-5-nitrophenyl)ethanone

Database IDs

• CAS Number: 23082-50-0

CALCULATED PROPERTIES

• Acid pKa: 15.08881
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.074922
• LogD (pH = 7.4): 2.074922
• Log P: 2.074922
• Molar Refractivity: 47.5861 cm^3
• Polarizability: 17.927176 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%