2-fluoro-1,3-dimethoxy-4-nitrobenzene

• ChemBase ID: 99455
• Molecular Formular: C8H8FNO4
• Molecular Mass: 201.1518232
• Monoisotopic Mass: 201.04373596
• SMILES: [N+](=O)(c1c(c(c(cc1)OC)F)OC)[O-]
• Canonical SMILES: COc1c(F)c(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8FNO4/c1-13-6-4-3-5(10(11)12)8(14-2)7(6)9/h3-4H,1-2H3
• InChIKey: GUGQUCUSGQOTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-dimethoxy-4-nitrobenzene
• IUPAC Traditional name: 2-fluoro-1,3-dimethoxy-4-nitrobenzene
• Synonyms: 1,3-Dimethoxy-2-fluoro-4-nitrobenzene; 2-Fluoro-4-nitroresorcinol dimethyl ether; 2,4-Dimethoxy-3-fluoronitrobenzene 98%

Database IDs

• CAS Number: 155020-44-3
• MDL Number: MFCD09027197
• PubChem SID: 162085720
• PubChem CID: 10465417

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7405894
• LogD (pH = 7.4): 1.7405894
• Log P: 1.7405894
• Molar Refractivity: 46.5255 cm^3
• Polarizability: 17.117655 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C

Safety Information

• Storage Warning: Harmful/Irritant