1-fluoro-4,5-dimethoxy-2-nitrobenzene

• ChemBase ID: 245252
• Molecular Formular: C8H8FNO4
• Molecular Mass: 201.1518232
• Monoisotopic Mass: 201.04373596
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)OC)OC
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)F
• InChI: InChI=1S/C8H8FNO4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,1-2H3
• InChIKey: BUMDYIAERBGUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4,5-dimethoxy-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4,5-dimethoxy-2-nitrobenzene
• Synonyms: 1-fluoro-4,5-dimethoxy-2-nitrobenzene

Database IDs

• MDL Number: MFCD12174740
• PubChem SID: 164301162
• PubChem CID: 608425

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: 17.116451 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%