N-(4-fluorophenyl)-2-nitroaniline

• ChemBase ID: 247080
• Molecular Formular: C12H9FN2O2
• Molecular Mass: 232.2104632
• Monoisotopic Mass: 232.06480576
• SMILES: [N+](=O)(c1c(Nc2ccc(F)cc2)cccc1)[O-]
• Canonical SMILES: Fc1ccc(cc1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9FN2O2/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)15(16)17/h1-8,14H
• InChIKey: UFHNNTOZYJSSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-nitroaniline
• IUPAC Traditional name: N-(4-fluorophenyl)-2-nitroaniline
• Synonyms: N-(4-fluorophenyl)-2-nitroaniline

Database IDs

• MDL Number: MFCD03414600
• PubChem SID: 164302990
• PubChem CID: 3517656

CALCULATED PROPERTIES

• Acid pKa: 16.51886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.795858
• LogD (pH = 7.4): 4.795858
• Log P: 4.795858
• Molar Refractivity: 62.0853 cm^3
• Polarizability: 22.614603 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.41

Product Information

• Purity: 95%