1-chloro-3-ethoxy-5-fluorobenzene

• ChemBase ID: 100020
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: O(c1cc(cc(c1)F)Cl)CC
• Canonical SMILES: CCOc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C8H8ClFO/c1-2-11-8-4-6(9)3-7(10)5-8/h3-5H,2H2,1H3
• InChIKey: NOXJNCPLTONOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-ethoxy-5-fluorobenzene
• IUPAC Traditional name: 1-chloro-3-ethoxy-5-fluorobenzene
• Synonyms: 3-Chloro-5-fluorophenetole

Database IDs

• CAS Number: 289039-42-5
• MDL Number: MFCD00672983
• PubChem SID: 162086249
• PubChem CID: 2773705

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: 16.280993 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant