4-fluoro-5-methoxy-2-nitroaniline

• ChemBase ID: 290511
• Molecular Formular: C7H7FN2O3
• Molecular Mass: 186.1404832
• Monoisotopic Mass: 186.04407031
• SMILES: Nc1cc(OC)c(F)cc1[N+](=O)[O-]
• Canonical SMILES: COc1cc(N)c(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H7FN2O3/c1-13-7-3-5(9)6(10(11)12)2-4(7)8/h2-3H,9H2,1H3
• InChIKey: FRMLKSWJWIKLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-methoxy-2-nitroaniline
• IUPAC Traditional name: 4-fluoro-5-methoxy-2-nitroaniline
• Synonyms: 4-Fluoro-5-methoxy-2-nitroaniline

Database IDs

• CAS Number: 125163-12-4
• PubChem SID: 180676042
• PubChem CID: 53216869

CALCULATED PROPERTIES

• Acid pKa: 14.566924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7193347
• LogD (pH = 7.4): 1.7193347
• Log P: 1.7193347
• Molar Refractivity: 43.7585 cm^3
• Polarizability: 15.729252 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%