1,5-dichloro-2-nitro-4-[(2H7)propan-2-yloxy]benzene

• ChemBase ID: 167088
• 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-[(^2H₇)propan-2-yloxy]benzene
• IUPAC Traditional name: 1,5-dichloro-2-nitro-4-[(^2H₇)propan-2-yloxy]benzene
• Synonyms: 1,5-Dichloro-2-(1-methylethoxy)-4-nitrobenzene-d7; 2,4-Dichloro-5-nitrophenyl Isopropyl-d7 Ether

Database IDs

• PubChem SID: 162261221
• PubChem CID: 71315970

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: 22.343077 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D435552

Labelled 2,4-Dichloro-5-nitrophenyl Isopropyl Ether (D435550). A 2,4-disubstituted-5-nitrophenol used in the synthesis of the herbicide Oxadiazon.