1,3,5-trichloro-2-(4-nitrophenoxy)benzene

• ChemBase ID: 90349
• Molecular Formular: C12H6Cl3NO3
• Molecular Mass: 318.53994
• Monoisotopic Mass: 316.9413261
• SMILES: O(c1c(cc(cc1Cl)Cl)Cl)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H
• InChIKey: XQNAUQUKWRBODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichloro-2-(4-nitrophenoxy)benzene
• IUPAC Traditional name: chlornitrofen
• Synonyms: Chlonitrofen; 1,3,5-Trichloro-2-(4-nitrophenoxy)benzene

Database IDs

• CAS Number: 1836-77-7
• PubChem SID: 162077166
• PubChem CID: 15788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2256513
• LogD (pH = 7.4): 5.2256513
• Log P: 5.2256513
• Molar Refractivity: 74.0379 cm^3
• Polarizability: 28.331436 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant