1-ethoxy-4-fluorobenzene

• ChemBase ID: 8312
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: c1c(ccc(c1)OCC)F
• Canonical SMILES: CCOc1ccc(cc1)F
• InChI: InChI=1S/C8H9FO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
• InChIKey: PURLWQWDGIIYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-fluorobenzene
• IUPAC Traditional name: benzene, 1-ethoxy-4-fluoro-
• Synonyms: 1-ethoxy-4-fluorobenzene; 4-Ethoxyfluorobenzene; 4-Fluorophenetole 98%; 4-Fluorophenetole

Database IDs

• CAS Number: 459-26-7
• MDL Number: MFCD00017953
• PubChem SID: 160971619
• PubChem CID: 68018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3150845
• LogD (pH = 7.4): 2.3150845
• Log P: 2.3150845
• Molar Refractivity: 37.4862 cm^3
• Polarizability: 14.348805 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8.5°C
• Boiling Point: 91-93°C/50mm
• Density: 1.0715
• Refractive Index: 1.4826
• Hydrophobicity(logP): 2.873

Safety Information

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

Product Information

• Purity: 95%; 98%