5,7-dibromo-2H,3H-thieno[3,4-b][1,4]dioxine

• ChemBase ID: 92834
• Molecular Formular: C6H4Br2O2S
• Molecular Mass: 299.96776
• Monoisotopic Mass: 297.82987437
• SMILES: s1c(c2c(c1Br)OCCO2)Br
• Canonical SMILES: Brc1sc(c2c1OCCO2)Br
• InChI: InChI=1S/C6H4Br2O2S/c7-5-3-4(6(8)11-5)10-2-1-9-3/h1-2H2
• InChIKey: FHMRWRBNAIDRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibromo-2H,3H-thieno[3,4-b][1,4]dioxine
• IUPAC Traditional name: 5,7-dibromo-2H,3H-thieno[3,4-b][1,4]dioxine
• Synonyms: 5,7-Dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine; 5,7-Dibromo-2,3-dihydrothieno[3,4-b]-1,4-dioxin; 2,3-Dihydro[2,5-dibromothioeno][3,4-b]-1,4-dioxin; 2,5-Dibromo-3,4-ethylenedioxythiophene; 5,7-Dibromo-2,3-dihydrothieno[3,4-b]-1,4-dioxine; 5,7-Dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine 97%

Database IDs

• CAS Number: 174508-31-7
• MDL Number: MFCD01651770
• PubChem SID: 162079532
• PubChem CID: 3834570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1363175
• LogD (pH = 7.4): 3.1363175
• Log P: 3.1363175
• Molar Refractivity: 47.6866 cm^3
• Polarizability: 19.630436 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-97°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D425540

5,7-Dibromo-2,3-dihydrothieno[3,4-b]-1,4-dioxine is used in the preparation of 3,4-ethylenedioxythiophene oligomers with optical and redox properties.

REFERENCES

• Huchet, L., et al.: J. Phys. Chem., 102, 7776 (1998)
• Beljonne, D., et al.: J. Chem. Phys., 112, 4749 (1998)