2-fluoro-1-nitro-4-(propan-2-yloxy)benzene

• ChemBase ID: 290226
• Molecular Formular: C9H10FNO3
• Molecular Mass: 199.1790032
• Monoisotopic Mass: 199.06447141
• SMILES: O=[N+](c1ccc(OC(C)C)cc1F)[O-]
• Canonical SMILES: CC(Oc1ccc(c(c1)F)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10FNO3/c1-6(2)14-7-3-4-9(11(12)13)8(10)5-7/h3-6H,1-2H3
• InChIKey: REPLNSXVODYQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-nitro-4-(propan-2-yloxy)benzene
• IUPAC Traditional name: 2-fluoro-4-isopropoxy-1-nitrobenzene
• Synonyms: 2-Fluoro-4-isopropoxy-1-nitrobenzene

Database IDs

• CAS Number: 28987-50-0
• PubChem SID: 180675757
• PubChem CID: 13538652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6716437
• LogD (pH = 7.4): 2.6716437
• Log P: 2.6716437
• Molar Refractivity: 48.2255 cm^3
• Polarizability: 18.170303 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%