1-fluoro-2-methoxy-3-nitrobenzene

• ChemBase ID: 98078
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: [N+](=O)(c1c(c(ccc1)F)OC)[O-]
• Canonical SMILES: COc1c(F)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
• InChIKey: RVPBBFKWSJLAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methoxy-3-nitrobenzene
• IUPAC Traditional name: 1-fluoro-2-methoxy-3-nitrobenzene
• Synonyms: 3-Fluoro-2-methoxynitrobenzene; 2-Fluoro-6-nitroanisole; 1-Fluoro-2-methoxy-3-nitro-benzene

Database IDs

• CAS Number: 484-94-6
• MDL Number: MFCD06656241
• PubChem SID: 162084544
• PubChem CID: 598606

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: 14.553246 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%