1-fluoro-3-methoxy-2-nitrobenzene

• ChemBase ID: 68891
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: COc1c(c(ccc1)F)[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C7H6FNO3/c1-12-6-4-2-3-5(8)7(6)9(10)11/h2-4H,1H3
• InChIKey: GMWOSSBFNSZKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-3-methoxy-2-nitrobenzene
• Synonyms: 3-Fluoro-2-nitroanisole; 2-Fluoro-6-methoxynitrobenzene; 1-Fluoro-3-methoxy-2-nitrobenzene; 3-Fluoro-2-nitrophenyl methyl ether; 3-Fluoro-2-nitroanisole 98%; 1-Fluoro-3-methoxy-2-nitro-benzene

Database IDs

• CAS Number: 641-49-6
• MDL Number: MFCD07368752
• PubChem SID: 162034621
• PubChem CID: 2782776

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: 14.553632 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-45°C

Safety Information

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

Product Information

• Purity: 95+%; 98%