1,3-difluoro-2-methoxy-5-nitrobenzene

• ChemBase ID: 97263
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: [N+](=O)(c1cc(c(c(c1)F)OC)F)[O-]
• Canonical SMILES: COc1c(F)cc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
• InChIKey: HHWLNWSVKHLZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-methoxy-5-nitrobenzene
• IUPAC Traditional name: 1,3-difluoro-2-methoxy-5-nitrobenzene
• Synonyms: 2,6-Difluoro-4-nitroanisole; 3,5-Difluoro-4-methoxynitrobenzene; 2,6-Difluoro-4-nitroanisole 98%

Database IDs

• CAS Number: 392-25-6
• MDL Number: MFCD06656243
• PubChem SID: 162083874
• PubChem CID: 605060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0409627
• LogD (pH = 7.4): 2.0409627
• Log P: 2.0409627
• Molar Refractivity: 40.2787 cm^3
• Polarizability: 14.427081 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic