N-cyclopropyl-5-fluoro-2-nitroaniline

• ChemBase ID: 277520
• Molecular Formular: C9H9FN2O2
• Molecular Mass: 196.1783632
• Monoisotopic Mass: 196.06480576
• SMILES: [N+](=O)(c1c(NC2CC2)cc(cc1)F)[O-]
• Canonical SMILES: Fc1ccc(c(c1)NC1CC1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9FN2O2/c10-6-1-4-9(12(13)14)8(5-6)11-7-2-3-7/h1,4-5,7,11H,2-3H2
• InChIKey: GHQAEBACHMXJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-fluoro-2-nitroaniline
• IUPAC Traditional name: N-cyclopropyl-5-fluoro-2-nitroaniline
• Synonyms: N-cyclopropyl-5-fluoro-2-nitroaniline

Database IDs

• MDL Number: MFCD16744208
• PubChem SID: 164333430
• PubChem CID: 53621866

CALCULATED PROPERTIES

• Acid pKa: 13.711965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6442747
• LogD (pH = 7.4): 2.6442745
• Log P: 2.6442747
• Molar Refractivity: 51.0041 cm^3
• Polarizability: 17.897966 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.015

Product Information

• Purity: 95%