1-chloro-2-(difluoromethoxy)-4-nitrobenzene

• ChemBase ID: 248493
• Molecular Formular: C7H4ClF2NO3
• Molecular Mass: 223.5613664
• Monoisotopic Mass: 222.98477711
• SMILES: [N+](=O)(c1cc(OC(F)F)c(cc1)Cl)[O-]
• Canonical SMILES: FC(Oc1cc(ccc1Cl)[N+](=O)[O-])F
• InChI: InChI=1S/C7H4ClF2NO3/c8-5-2-1-4(11(12)13)3-6(5)14-7(9)10/h1-3,7H
• InChIKey: KNCUHUWZNNXBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(difluoromethoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-(difluoromethoxy)-4-nitrobenzene
• Synonyms: 1-chloro-2-(difluoromethoxy)-4-nitrobenzene

Database IDs

• MDL Number: MFCD11847208
• PubChem SID: 164304403
• PubChem CID: 53403288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2863617
• LogD (pH = 7.4): 3.2863617
• Log P: 3.2863617
• Molar Refractivity: 44.6596 cm^3
• Polarizability: 16.51439 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.082

Product Information

• Purity: 95%