3-(4-chloro-2-methylphenoxy)-5-nitroaniline

• ChemBase ID: 34443
• Molecular Formular: C13H11ClN2O3
• Molecular Mass: 278.69104
• Monoisotopic Mass: 278.0458199
• SMILES: c1(cc(cc(c1)N)Oc1c(cc(cc1)Cl)C)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(Oc2ccc(cc2C)Cl)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11ClN2O3/c1-8-4-9(14)2-3-13(8)19-12-6-10(15)5-11(7-12)16(17)18/h2-7H,15H2,1H3
• InChIKey: AFEXWGYVPLBGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-methylphenoxy)-5-nitroaniline
• IUPAC Traditional name: 3-(4-chloro-2-methylphenoxy)-5-nitroaniline
• Synonyms: 3-(4-Chloro-2-methylphenoxy)-5-nitroaniline

Database IDs

• MDL Number: MFCD03419572
• PubChem SID: 160997750
• PubChem CID: 4885562

CALCULATED PROPERTIES

• Molar Refractivity: 74.1699 cm^3
• Polarizability: 27.32359 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7020113
• LogD (pH = 7.4): 3.7020566
• Log P: 3.7020574

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false