tetrabromo-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 111363
• Molecular Formular: C8Br4O3
• Molecular Mass: 463.6998
• Monoisotopic Mass: 459.65809186
• SMILES: Brc1c(Br)c2c(C(=O)OC2=O)c(Br)c1Br
• Canonical SMILES: O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br
• InChI: InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
• InChIKey: QHWKHLYUUZGSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabromo-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: tetrabromo-2-benzofuran-1,3-dione
• Synonyms: TETRABROMOPHTHALIC ANHYDRIDE; Tetrabromophthalic anhydride; Tetrabromobenzene-1,2-dicarboxylic anhydride; 4,5,6,7-Tetrabromo-1,3-isobenzofurandione; 4,5,6,7-Tetrabromoisobenzofuran-1,3-dione; Bromphthal; FG 4000; FireMaster PHT 4; NSC 4874; PHT 4; Saytex RB 49; Tetrabromophthalic Acid Anhydride; 四溴苯酐; 四溴邻苯二甲酸酐

Database IDs

• CAS Number: 632-79-1
• EC Number: 211-185-4
• MDL Number: MFCD00005919
• Beilstein Number: 18908
• PubChem SID: 162103250; 24900263
• PubChem CID: 12443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4975944
• LogD (pH = 7.4): 4.4975944
• Log P: 4.4975944
• Molar Refractivity: 67.8562 cm^3
• Polarizability: 26.758406 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269-271 °C(lit.); 274-280°C
• Density: 2.87
• Vapor Pressure: 0.11 mmHg ( 180 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: TI3350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 43; R:36/37/38
• Safety Statements: 26-37; 36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P280; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8Br4O3

DETAILS

MP Biomedicals - 05218845

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T5206

Packaging
100 g in glass bottle

Toronto Research Chemicals - T291180

Tetrabromophthalic Anhydride is a brominated flame retardant used as additives in plastics to decrease the rate of combustion of these materials, leading to greater consumer safety.

REFERENCES

• El-Fouly, M., et al.: Environ. Toxicol. Chem., 13, 1581 (1994)
• Fowles, J., et al.: Toxicology , 86, 49 (1994)