4-fluoro-2-methoxy-1-nitrobenzene

• ChemBase ID: 44500
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: c1cc(cc(c1[N+](=O)[O-])OC)F
• Canonical SMILES: COc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
• InChIKey: WLKUSVNHZXUEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methoxy-1-nitrobenzene
• IUPAC Traditional name: 4-fluoro-2-methoxy-1-nitrobenzene
• Synonyms: 5-Fluoro-2-nitroanisole; 4-Fluoro-2-methoxy-1-nitrobenzene; 5-Fluoro-2-nitroanisole 99%; 4-Fluoro-2-methoxy-1-nitrobenzene

Database IDs

• CAS Number: 448-19-1
• MDL Number: MFCD00077541
• PubChem SID: 162049263
• PubChem CID: 2779250

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: 14.55232 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C; 49°C; 58 - 60 °C; 58-60°C
• Boiling Point: 272°C
• Hydrophobicity(logP): 1.98

Safety Information

• Storage Warning: Harmful/Irritant/Mutagenic; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%