1-fluoro-2-methoxy-4-nitrobenzene

• ChemBase ID: 67664
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: COc1c(ccc(c1)[N+](=O)[O-])F
• Canonical SMILES: COc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
• InChIKey: AZNKKZHZGDZSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-fluoro-2-methoxy-4-nitrobenzene
• Synonyms: 2-Fluoro-5-nitroanisole; 1-Fluoro-2-methoxy-4-nitrobenzene; 4-Fluoro-3-methoxynitrobenzene

Database IDs

• CAS Number: 454-16-0
• MDL Number: MFCD07782081
• PubChem SID: 162033399
• PubChem CID: 14451968

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: 14.55005 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%