2-fluoro-4-methoxy-1-nitrobenzene

• ChemBase ID: 67439
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: COc1cc(c(cc1)[N+](=O)[O-])F
• Canonical SMILES: COc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
• InChIKey: PLEJCMKVJYUUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methoxy-1-nitrobenzene
• IUPAC Traditional name: 2-fluoro-4-methoxy-1-nitrobenzene
• Synonyms: 3-Fluoro-4-nitroanisole; 2-Fluoro-4-methoxynitrobenzene; 3-Fluoro-4-nitrophenyl methyl ether; 3-Fluoro-4-nitroanisole 98%; 2-fluoro-4-methoxy-1-nitrobenzene

Database IDs

• CAS Number: 446-38-8
• MDL Number: MFCD04115632
• PubChem SID: 162033174
• PubChem CID: 565654

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: 14.550387 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%