1-(4-chloro-2-methylphenoxy)-4-methoxy-2-nitrobenzene

• ChemBase ID: 164625
• Molecular Formular: C14H12ClNO4
• Molecular Mass: 293.70238
• Monoisotopic Mass: 293.04548555
• SMILES: c1c(ccc(c1[N+](=O)[O-])Oc1ccc(cc1C)Cl)OC
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1C)Cl
• InChI: InChI=1S/C14H12ClNO4/c1-9-7-10(15)3-5-13(9)20-14-6-4-11(19-2)8-12(14)16(17)18/h3-8H,1-2H3
• InChIKey: GTQINDYWEMGIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methylphenoxy)-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-(4-chloro-2-methylphenoxy)-4-methoxy-2-nitrobenzene
• Synonyms: 1-Chloro-3-methyl-4-(4-methoxy-2-nitrophenoxy)benzene

Database IDs

• CAS Number: 1217090-10-2
• PubChem SID: 162258760
• PubChem CID: 53434867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.373312
• LogD (pH = 7.4): 4.373312
• Log P: 4.373312
• Molar Refractivity: 75.9327 cm^3
• Polarizability: 28.711143 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol,
• Apperance: Green Crystals

DETAILS

Toronto Research Chemicals - C379940

Intermediate in the preparation of Loxapine derivatives