1-(2,4-dichloro-5-fluoro-3-nitrophenyl)ethan-1-one

• ChemBase ID: 94218
• Molecular Formular: C8H4Cl2FNO3
• Molecular Mass: 252.0266632
• Monoisotopic Mass: 250.95522657
• SMILES: O=C(c1cc(c(c(c1Cl)[N+](=O)[O-])Cl)F)C
• Canonical SMILES: [O-][N+](=O)c1c(Cl)c(cc(c1Cl)F)C(=O)C
• InChI: InChI=1S/C8H4Cl2FNO3/c1-3(13)4-2-5(11)7(10)8(6(4)9)12(14)15/h2H,1H3
• InChIKey: BKFPAPKXZJFNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichloro-5-fluoro-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dichloro-5-fluoro-3-nitrophenyl)ethanone
• Synonyms: 1-(2,4-Dichloro-5-fluoro-3-nitrophenyl)ethanone; 2,'4'-Dichloro-5'-fluoro-3'-nitroacetophenone

Database IDs

• CAS Number: 887267-36-9
• MDL Number: MFCD06658258
• PubChem SID: 162080873
• PubChem CID: 26985064

CALCULATED PROPERTIES

• Acid pKa: 14.997827
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8216689
• LogD (pH = 7.4): 2.8216689
• Log P: 2.8216689
• Molar Refractivity: 52.6073 cm^3
• Polarizability: 19.83276 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%