2-ethoxy-4-fluoro-1-nitrobenzene

• ChemBase ID: 99437
• Molecular Formular: C8H8FNO3
• Molecular Mass: 185.1524232
• Monoisotopic Mass: 185.04882134
• SMILES: [N+](=O)(c1c(cc(cc1)F)OCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1OCC)F
• InChI: InChI=1S/C8H8FNO3/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2H2,1H3
• InChIKey: LEMJFSSYFHTFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-fluoro-1-nitrobenzene
• IUPAC Traditional name: 2-ethoxy-4-fluoro-1-nitrobenzene
• Synonyms: 2-Ethoxy-4-fluoronitrobenzene 98%; 2-ethoxy-4-fluoro-1-nitrobenzene

Database IDs

• CAS Number: 28987-44-2
• MDL Number: MFCD04115630
• PubChem SID: 162085702
• PubChem CID: 12918153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2550685
• LogD (pH = 7.4): 2.2550685
• Log P: 2.2550685
• Molar Refractivity: 44.8109 cm^3
• Polarizability: 16.359232 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C; 35-37°C
• Hydrophobicity(logP): 2.545

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%