3-(2,4-difluorophenoxy)-5-nitroaniline

• ChemBase ID: 34444
• Molecular Formular: C12H8F2N2O3
• Molecular Mass: 266.2003264
• Monoisotopic Mass: 266.05029857
• SMILES: c1(cc(cc(c1)N)Oc1c(cc(cc1)F)F)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(Oc2ccc(cc2F)F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8F2N2O3/c13-7-1-2-12(11(14)3-7)19-10-5-8(15)4-9(6-10)16(17)18/h1-6H,15H2
• InChIKey: GKLDSHJWEFVOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenoxy)-5-nitroaniline
• IUPAC Traditional name: 3-(2,4-difluorophenoxy)-5-nitroaniline
• Synonyms: 3-(2,4-Difluorophenoxy)-5-nitroaniline

Database IDs

• MDL Number: MFCD02089312
• PubChem SID: 160997751
• PubChem CID: 5154559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8699658
• LogD (pH = 7.4): 2.8699946
• Log P: 2.869995
• Molar Refractivity: 64.7567 cm^3
• Polarizability: 23.184082 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false