1-(chlorodifluoromethoxy)-4-nitrobenzene

• ChemBase ID: 97185
• Molecular Formular: C7H4ClF2NO3
• Molecular Mass: 223.5613664
• Monoisotopic Mass: 222.98477711
• SMILES: [N+](=O)(c1ccc(cc1)OC(Cl)(F)F)[O-]
• Canonical SMILES: FC(Oc1ccc(cc1)[N+](=O)[O-])(Cl)F
• InChI: InChI=1S/C7H4ClF2NO3/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
• InChIKey: WPALJCCMLCPKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorodifluoromethoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(chlorodifluoromethoxy)-4-nitrobenzene
• Synonyms: 4-(Chlorodifluoromethoxy)nitrobenzene 98%

Database IDs

• CAS Number: 40750-71-8
• MDL Number: MFCD01820808
• PubChem SID: 162083797
• PubChem CID: 559263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6319308
• LogD (pH = 7.4): 3.6319308
• Log P: 3.6319308
• Molar Refractivity: 36.453 cm^3
• Polarizability: 16.4794 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant