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

• ChemBase ID: 99720
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: O(c1c(c(cc(c1)F)F)[N+](=O)[O-])C
• Canonical SMILES: COc1cc(F)cc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C7H5F2NO3/c1-13-6-3-4(8)2-5(9)7(6)10(11)12/h2-3H,1H3
• InChIKey: DXEGOHULGVHKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66684-61-5
• PubChem SID: 162085976
• PubChem CID: 10330129

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: 14.429706 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59.5-59.9°C

Safety Information

• Storage Warning: Irritant