1-fluoro-4-methoxy-2-nitrobenzene

• ChemBase ID: 68871
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: COc1cc(c(cc1)F)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H6FNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: ZRIKJXDEJYMBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4-methoxy-2-nitrobenzene
• Synonyms: 4-Fluoro-3-nitroanisole

Database IDs

• CAS Number: 61324-93-4
• MDL Number: MFCD11848442
• PubChem SID: 162034601
• PubChem CID: 565653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8982607
• LogD (pH = 7.4): 1.8982607
• Log P: 1.8982607
• Molar Refractivity: 39.0581 cm^3
• Polarizability: 14.550974 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%