1-fluoro-4-nitro-2-phenylbenzene

• ChemBase ID: 797999
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: c1cc(c(cc1[N+](=O)[O-])c1ccccc1)F
• Canonical SMILES: Fc1ccc(cc1c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8FNO2/c13-12-7-6-10(14(15)16)8-11(12)9-4-2-1-3-5-9/h1-8H
• InChIKey: BLGDHUAUKNHHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-nitro-2-phenylbenzene
• IUPAC Traditional name: 1-fluoro-4-nitro-2-phenylbenzene
• Synonyms: 2-Fluoro-5-nitro-biphenyl

Database IDs

• CAS Number: 103977-87-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7031572
• LogD (pH = 7.4): 3.7031572
• Log P: 3.7031572
• Molar Refractivity: 57.7311 cm^3
• Polarizability: 22.780725 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%