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

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Catalog Number
ACM3296900
Product Name
2,2-Bis(bromomethyl)propane-1,3-diol
Structure
Structure
CAS
3296-90-0
Category
Polymer/Macromolecule
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
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
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
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