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

• ChemBase ID: 41191
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: c1c(ccc(c1C(=O)C)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(9)2-3-8(7)10(12)13/h2-4H,1H3
• InChIKey: HVXQVXNQKCPSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18640-60-3
• MDL Number: MFCD03787322
• PubChem SID: 162045954
• PubChem CID: 255582

CALCULATED PROPERTIES

• Acid pKa: 14.564308
• 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: 17.917887 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 61 °C; 58-61°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%