1,5-dichloro-2-nitro-4-(propan-2-yloxy)benzene

• ChemBase ID: 167087
• Molecular Formular: C9H9Cl2NO3
• Molecular Mass: 250.07866
• Monoisotopic Mass: 248.99594851
• SMILES: c1(c(cc(c(c1)Cl)OC(C)C)[N+](=O)[O-])Cl
• Canonical SMILES: CC(Oc1cc([N+](=O)[O-])c(cc1Cl)Cl)C
• InChI: InChI=1S/C9H9Cl2NO3/c1-5(2)15-9-4-8(12(13)14)6(10)3-7(9)11/h3-5H,1-2H3
• InChIKey: USZMRJRYGHZJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-nitro-4-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1,5-dichloro-2-isopropoxy-4-nitrobenzene
• Synonyms: 1,5-Dichloro-2-(1-methylethoxy)-4-nitrobenzene; 2,4-Dichloro-5-nitrophenyl Isopropyl Ether

Database IDs

• CAS Number: 41200-97-9
• PubChem SID: 162261220
• PubChem CID: 3016256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.737031
• LogD (pH = 7.4): 3.737031
• Log P: 3.737031
• Molar Refractivity: 58.6229 cm^3
• Polarizability: 22.343033 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D435550

A 2,4-disubstituted-5-nitrophenol used in the synthesis of the herbicide Oxadiazon.