1-bromo-3-(difluoromethoxy)-2-nitrobenzene

• ChemBase ID: 281731
• Molecular Formular: C7H4BrF2NO3
• Molecular Mass: 268.0123664
• Monoisotopic Mass: 266.93426143
• SMILES: [N+](=O)(c1c(OC(F)F)cccc1Br)[O-]
• Canonical SMILES: FC(Oc1cccc(c1[N+](=O)[O-])Br)F
• InChI: InChI=1S/C7H4BrF2NO3/c8-4-2-1-3-5(14-7(9)10)6(4)11(12)13/h1-3,7H
• InChIKey: YORPKMVJFDMAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(difluoromethoxy)-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-(difluoromethoxy)-2-nitrobenzene
• Synonyms: 1-bromo-3-(difluoromethoxy)-2-nitrobenzene

Database IDs

• MDL Number: MFCD03412218
• PubChem SID: 180667262
• PubChem CID: 12990136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4510696
• LogD (pH = 7.4): 3.4510696
• Log P: 3.4510696
• Molar Refractivity: 47.4776 cm^3
• Polarizability: 17.678755 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.982

Product Information

• Purity: 95%