6-bromo-2,3-difluorophenyl acetate

• ChemBase ID: 810612
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: CC(=O)Oc1c(c(ccc1Br)F)F
• Canonical SMILES: CC(=O)Oc1c(Br)ccc(c1F)F
• InChI: InChI=1S/C8H5BrF2O2/c1-4(12)13-8-5(9)2-3-6(10)7(8)11/h2-3H,1H3
• InChIKey: YGYRCTHGADVELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-difluorophenyl acetate
• IUPAC Traditional name: 6-bromo-2,3-difluorophenyl acetate
• Synonyms: 6-BROMO-2,3-DIFLUOROBENZENE ACETIC ACID

Database IDs

• CAS Number: 887585-27-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6346633
• LogD (pH = 7.4): 2.6346633
• Log P: 2.6346633
• Molar Refractivity: 45.246 cm^3
• Polarizability: 17.419498 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%