2-chloro-4-ethoxy-1-fluorobenzene

• ChemBase ID: 100019
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: O(c1cc(c(cc1)F)Cl)CC
• Canonical SMILES: CCOc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H8ClFO/c1-2-11-6-3-4-8(10)7(9)5-6/h3-5H,2H2,1H3
• InChIKey: FBCRDQDDPKYKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-ethoxy-1-fluorobenzene
• IUPAC Traditional name: 2-chloro-4-ethoxy-1-fluorobenzene
• Synonyms: 3-Chloro-4-fluorophenetole

Database IDs

• CAS Number: 289039-45-8
• MDL Number: MFCD00672984
• PubChem SID: 162086466
• PubChem CID: 2773703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9191291
• LogD (pH = 7.4): 2.9191291
• Log P: 2.9191291
• Molar Refractivity: 42.291 cm^3
• Polarizability: 16.302858 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant