1,3-dichloro-2-(4-methoxyphenoxy)-5-nitrobenzene

• ChemBase ID: 796228
• Molecular Formular: C13H9Cl2NO4
• Molecular Mass: 314.12086
• Monoisotopic Mass: 312.99086313
• SMILES: c1(c(c(cc(c1)[N+](=O)[O-])Cl)Oc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H9Cl2NO4/c1-19-9-2-4-10(5-3-9)20-13-11(14)6-8(16(17)18)7-12(13)15/h2-7H,1H3
• InChIKey: NJNJOWGRMHFOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(4-methoxyphenoxy)-5-nitrobenzene
• IUPAC Traditional name: 1,3-dichloro-2-(4-methoxyphenoxy)-5-nitrobenzene
• Synonyms: 1,3-dichloro-2-(4-methoxyphenoxy)-5-nitrobenzene

Database IDs

• CAS Number: 60962-92-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4639354
• LogD (pH = 7.4): 4.4639354
• Log P: 4.4639354
• Molar Refractivity: 74.6921 cm^3
• Polarizability: 28.946642 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%