bis[bromo(2H2)methyl](2H4)propane-1,3-diol

• ChemBase ID: 176299
• Molecular Formular: C5H10Br2O2
• Molecular Mass: 261.9397
• Monoisotopic Mass: 259.90475356
• SMILES: C(CO)(CBr)(CO)CBr
• Canonical SMILES: OCC(CBr)(CBr)CO
• InChI: InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
• InChIKey: CHUGKEQJSLOLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[bromo(^2H₂)methyl](^2H₄)propane-1,3-diol
• IUPAC Traditional name: bis[bromo(^2H₂)methyl](^2H₄)propane-1,3-diol
• Synonyms: 2,2-Bis(bromomethyl)-1,3-propanediol-d8; 1,3-Dibromo-2,2-bis(hydroxymethyl)propane-d8; 1,3-Dibromo-2,2-dimethylolpropane-d8; Dibromoneopentyl-d8 Glycol; FR 1138-d8; FR 522-d8; NSC 9001-d8; Pentaerythritol-d8 Dibromohydrin; Pentaerythritol-d8 Dibromide

Database IDs

• PubChem SID: 164232209
• PubChem CID: 46782695

CALCULATED PROPERTIES

• Acid pKa: 14.6855755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.34158772
• LogD (pH = 7.4): 0.3415877
• Log P: 0.34158772
• Molar Refractivity: 43.7967 cm^3
• Polarizability: 17.172958 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P269972

Labelled Pentaerythritol Dibromide. It is a brominated flame retardant, previously shown to be a multisite carcinogen in experimental animals. The compound is used as a fire retardant in unsaturated polyester resins, in molded products, and in rigid polyu

REFERENCES

• Heddle, J., et al.: Mutat. Res., 123, 61 (1983)
• Hayashi, M., et al.: Food Chem. Toxicol., 26, 485 (1983)
• Myhr, B., et al.: Environ. Mol. Mutagen., 18, 51 (1983)
• LeBoeuf, R., et al.: Mutat. Res., 356, 85 (1983)