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

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

    Catalog Number
    ACM3296900
    CAS Number
    3296-90-0
    Product Name
    2,2-Bis(bromomethyl)propane-1,3-diol
    Structure
    Category
    Polymers
    Synonyms
    FR 1138;Dibromoneopentyl glycol;Pentaerythritol dibromide;Dibromopentaerythritol;2,2-Bis(broMoMethyl)-1,3-propanediol
    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.
    IUPAC Name
    2,2-bis(bromomethyl)propane-1,3-diol
    Molecular Weight
    261.94g/mol
    Molecular Formula
    C5H10Br2O2
    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
    EC Number
    221-967-7
    Exact Mass
    261.90271g/mol
    Formal Charge
    0
    Heavy Atom Count
    9
    Log P
    0.74720
    MDL Number
    MFCD00004688
    MeSH Entry Terms
    2,2-BBMPD;2,2-bis(bromomethyl)-1,3-propanediol
    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)
    Refractive Index
    1.573
    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
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