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

• ChemBase ID: 96169
• Molecular Formular: C8H6FNO3
• Molecular Mass: 183.1365432
• Monoisotopic Mass: 183.03317128
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)C)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H6FNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3
• InChIKey: BCXOSCQTHVTUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-5-nitrophenyl)ethanone
• Synonyms: 1-(2-fluoro-5-nitrophenyl)ethan-1-one; 2'-Fluoro-5'-nitroacetophenone; 1-(2-Fluoro-5-nitrophenyl)ethan-1-one; 2'-Fluoro-5'-nitroacetophenone 96%; 1-(2-Fluoro-5-nitrophenyl)ethanone

Database IDs

• CAS Number: 79110-05-7
• MDL Number: MFCD00277867
• PubChem SID: 162082818
• PubChem CID: 2781067

CALCULATED PROPERTIES

• Acid pKa: 14.760695
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6135795
• LogD (pH = 7.4): 1.6135794
• Log P: 1.6135795
• Molar Refractivity: 42.9977 cm^3
• Polarizability: 15.757353 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C; 48 - 50°C
• Hydrophobicity(logP): 1.205

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%