2,2-Bis(bromomethyl)propane-1,3-diol

• CAS: 3296-90-0
• Catalog Number: ACM3296900
• Category: Polymer/Macromolecule
• Molecular Weight: 261.94g/mol
• Molecular Formula: C5H10Br2O2
• Description: 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 polyurethane foam. It shows clear evidence of carcinogenicity and genotoxicity activity.
• Synonyms: FR 1138;Dibromoneopentyl glycol;Pentaerythritol dibromide;Dibromopentaerythritol;2,2-Bis(broMoMethyl)-1,3-propanediol
• IUPAC Name: 2,2-bis(bromomethyl)propane-1,3-diol
• Canonical SMILES: C(C(CO)(CBr)CBr)O
• InChI: InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
• InChI Key: CHUGKEQJSLOLHL-UHFFFAOYSA-N
• Boiling Point: 455 °F at 760 mm Hg (decomposes) (NTP, 1992)
• Melting Point: 112-114ºC
• Flash Point: 178.1ºC
• Density: 1.977 g/cm³
• Solubility: less than 1 mg/mL at 66° F (NTP, 1992);0.15 M;In water, 38 g/L at 25 °C
• Appearance: White crystal
• Color/Form: Needles from benzene
• Complexity: 67.4
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits toxic fumes of /Bromine/.
• EC Number: 221-967-7
• Exact Mass: 261.90271g/mol
• Formal Charge: 0
• Hazard Codes: T
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Heavy Atom Count: 9
• HS Code: 2905590090
• LogP: 0.74720
• MDL Number: MFCD00004688
• Monoisotopic Mass: 259.90475g/mol
• NSC Number: 9001
• Other Experimental: 61% bromine content; mp =109 °C /Commercial product/;Henry's Law constant = 4.06X10-9 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 8.97X10-12 cu cm/molec-sec at 25 °C (est)
• PSA: 4.46
• Refractive Index: 1.573
• RIDADR: UN 2811
• Rotatable Bond Count: 4
• Storage Conditions: Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
• UNII: 4ZHG182S25
• Vapor Pressure: 10 mm Hg ( 178 °C)
• WGK Germany: 3
• XLogP3: 0.5