1,4-difluoro-2-methoxy-5-nitrobenzene

• ChemBase ID: 271585
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F2NO3/c1-13-7-3-4(8)6(10(11)12)2-5(7)9/h2-3H,1H3
• InChIKey: OEODGYCZRSHEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-methoxy-5-nitrobenzene
• IUPAC Traditional name: 1,4-difluoro-2-methoxy-5-nitrobenzene
• Synonyms: 1,4-difluoro-2-methoxy-5-nitrobenzene

Database IDs

• MDL Number: MFCD22200174
• PubChem SID: 164327495
• PubChem CID: 21730665

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: 14.427897 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%