1-(2-bromoethoxy)-2-fluorobenzene

• ChemBase ID: 18207
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: c1ccc(c(c1)OCCBr)F
• Canonical SMILES: BrCCOc1ccccc1F
• InChI: InChI=1S/C8H8BrFO/c9-5-6-11-8-4-2-1-3-7(8)10/h1-4H,5-6H2
• InChIKey: NSMQOWMNTQCZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-2-fluorobenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-2-fluorobenzene
• Synonyms: 1-(2-Bromo-ethoxy)-2-fluoro-benzene

Database IDs

• MDL Number: MFCD02030568
• PubChem SID: 160981514
• PubChem CID: 2386106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8082616
• LogD (pH = 7.4): 2.8082616
• Log P: 2.8082616
• Molar Refractivity: 45.0644 cm^3
• Polarizability: 17.212412 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false