4-fluoro-1-(2-methoxyethoxy)-2-nitrobenzene

• ChemBase ID: 248014
• Molecular Formular: C9H10FNO4
• Molecular Mass: 215.1784032
• Monoisotopic Mass: 215.05938603
• SMILES: [N+](=O)(c1cc(ccc1OCCOC)F)[O-]
• Canonical SMILES: COCCOc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C9H10FNO4/c1-14-4-5-15-9-3-2-7(10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3
• InChIKey: LDXTVXADCWVQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-(2-methoxyethoxy)-2-nitrobenzene
• IUPAC Traditional name: 4-fluoro-1-(2-methoxyethoxy)-2-nitrobenzene
• Synonyms: 4-fluoro-1-(2-methoxyethoxy)-2-nitrobenzene

Database IDs

• MDL Number: MFCD13689271
• PubChem SID: 164303924
• PubChem CID: 53255574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8512852
• LogD (pH = 7.4): 1.8512852
• Log P: 1.8512852
• Molar Refractivity: 51.1058 cm^3
• Polarizability: 18.937124 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%