1,2-difluoro-3-methoxy-4-nitrobenzene

• ChemBase ID: 93975
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: Fc1c(c(c(cc1)[N+](=O)[O-])OC)F
• Canonical SMILES: COc1c(ccc(c1F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F2NO3/c1-13-7-5(10(11)12)3-2-4(8)6(7)9/h2-3H,1H3
• InChIKey: BCWRUHXLSHZAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66684-60-4
• MDL Number: MFCD03840468
• PubChem SID: 162080630
• PubChem CID: 2782754

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: 39.2745 cm^3
• Polarizability: 14.4274235 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79°C/20mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%