1-bromo-4-ethoxy-2,3-difluorobenzene

• ChemBase ID: 95076
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: Fc1c(ccc(c1F)Br)OCC
• Canonical SMILES: CCOc1ccc(c(c1F)F)Br
• InChI: InChI=1S/C8H7BrF2O/c1-2-12-6-4-3-5(9)7(10)8(6)11/h3-4H,2H2,1H3
• InChIKey: OJZVBJOHBGYINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-ethoxy-2,3-difluorobenzene
• IUPAC Traditional name: 1-bromo-4-ethoxy-2,3-difluorobenzene
• Synonyms: 2,3-Difluoro-4-ethoxybromobenzene; 4-Bromo-2,3-difluorophenetole; 1-Bromo-4-ethoxy-2,3-difluorobenzene

Database IDs

• CAS Number: 156573-09-0
• PubChem SID: 162104935
• PubChem CID: 26985491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.226539
• LogD (pH = 7.4): 3.226539
• Log P: 3.226539
• Molar Refractivity: 45.3254 cm^3
• Polarizability: 17.195498 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%