1-ethyl-2-fluorobenzene

• ChemBase ID: 98480
• Molecular Formular: C8H9F
• Molecular Mass: 124.1554632
• Monoisotopic Mass: 124.06882851
• SMILES: Fc1c(cccc1)CC
• Canonical SMILES: CCc1ccccc1F
• InChI: InChI=1S/C8H9F/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3
• InChIKey: LMWWLNKVUIHGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-fluorobenzene
• IUPAC Traditional name: 1-ethyl-2-fluorobenzene
• Synonyms: 1-Ethyl-2-fluorobenzene; 2-Ethylfluorobenzene; 1-Ethyl-2-fluorobenzene

Database IDs

• CAS Number: 446-49-1
• PubChem SID: 162084901
• PubChem CID: 11105361

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.073938
• LogD (pH = 7.4): 3.073938
• Log P: 3.073938
• Molar Refractivity: 35.9166 cm^3
• Polarizability: 13.58202 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - E917870

2-Ethylfluorobenzene is an impurity of Haloperidol (H103700).

REFERENCES

• Schroetter, E., et al.: Pharmazie, 29, 374 (1974)