3-(3-chloro-4-fluorophenoxy)-5-nitroaniline

• ChemBase ID: 34453
• Molecular Formular: C12H8ClFN2O3
• Molecular Mass: 282.6549232
• Monoisotopic Mass: 282.02074803
• SMILES: c1(cc(cc(c1)N)Oc1cc(c(cc1)F)Cl)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(Oc2ccc(c(c2)Cl)F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClFN2O3/c13-11-6-9(1-2-12(11)14)19-10-4-7(15)3-8(5-10)16(17)18/h1-6H,15H2
• InChIKey: OQKSGEFVSDQJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-fluorophenoxy)-5-nitroaniline
• IUPAC Traditional name: 3-(3-chloro-4-fluorophenoxy)-5-nitroaniline
• Synonyms: 3-(3-Chloro-4-fluorophenoxy)-5-nitroaniline

Database IDs

• MDL Number: MFCD03419571
• PubChem SID: 160997760
• PubChem CID: 4913136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3313074
• LogD (pH = 7.4): 3.3313375
• Log P: 3.331338
• Molar Refractivity: 69.3451 cm^3
• Polarizability: 25.36739 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