6-bromo-2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 94141
• Molecular Formular: C8H3BrF4O2
• Molecular Mass: 287.0058328
• Monoisotopic Mass: 285.92525422
• SMILES: O1C(OC(c2cc(ccc12)Br)(F)F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)C(F)(F)OC(O2)(F)F
• InChI: InChI=1S/C8H3BrF4O2/c9-4-1-2-6-5(3-4)7(10,11)15-8(12,13)14-6/h1-3H
• InChIKey: FUAIJNZZMOZHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 6-bromo-2,2,4,4-tetrafluoro-1,3-benzodioxine
• Synonyms: 6-Bromo-2,2,4,4-tetrafluoro-4H-1,3-benzodioxine

Database IDs

• CAS Number: 261762-36-1
• MDL Number: MFCD01631635
• PubChem SID: 162080796
• PubChem CID: 2773410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.639563
• LogD (pH = 7.4): 4.639563
• Log P: 4.639563
• Molar Refractivity: 43.1866 cm^3
• Polarizability: 17.389013 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/9mm

Safety Information

• Storage Warning: Irritant