1-(4-chloro-2-nitrophenyl)ethan-1-one

• ChemBase ID: 291746
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: CC(=O)c1c(cc(Cl)cc1)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C8H6ClNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
• InChIKey: PUUYGMZERWRIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-2-nitrophenyl)ethanone
• Synonyms: 1-(4-Chloro-2-nitrophenyl)ethanone

Database IDs

• CAS Number: 23082-51-1
• MDL Number: MFCD09031331
• PubChem SID: 180677277
• PubChem CID: 12643796

CALCULATED PROPERTIES

• Acid pKa: 14.701526
• 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: 17.918188 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%