1-(bromodifluoromethoxy)-4-nitrobenzene

• ChemBase ID: 94194
• Molecular Formular: C7H4BrF2NO3
• Molecular Mass: 268.0123664
• Monoisotopic Mass: 266.93426143
• SMILES: [N+](=O)(c1ccc(cc1)OC(Br)(F)F)[O-]
• Canonical SMILES: FC(Oc1ccc(cc1)[N+](=O)[O-])(Br)F
• InChI: InChI=1S/C7H4BrF2NO3/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
• InChIKey: JPNHCEIQOASHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromodifluoromethoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(bromodifluoromethoxy)-4-nitrobenzene
• Synonyms: 4-(Bromodifluoromethoxy)nitrobenzene 97%

Database IDs

• CAS Number: 81932-04-9
• MDL Number: MFCD00153075
• PubChem SID: 162080849
• PubChem CID: 2736284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7819836
• LogD (pH = 7.4): 3.7819836
• Log P: 3.7819836
• Molar Refractivity: 36.453 cm^3
• Polarizability: 17.639656 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91°C/3.5mm

Safety Information

• Storage Warning: Irritant