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Pentaerythritol-d8 Dibromide

CAT: 0572-TRC-P269972-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P269972-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1216413-92-1
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;
Hazard Statement
Harmful if swallowed.
Smiles
[2H]C([2H])(O)C(C([2H])([2H])O)(C([2H])([2H])Br)C([2H])([2H])Br
Molecular Formula
C5H2D8Br2O2
Molecular Weight
269.99
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pentaerythritol-d8 Dibromide
CAS Number1216413-92-1
PubChem CID46782695
IUPAC Name2,2-bis[bromo(dideuterio)methyl]-1,1,3,3-tetradeuteriopropane-1,3-diol
Molecular FormulaC5H10Br2O2
Molecular Weight269.99
XLogP0.5
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity67
SMILES
[2H]C([2H])(C(C([2H])([2H])O)(C([2H])([2H])Br)C([2H])([2H])Br)O
InChI
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2/i1D2,2D2,3D2,4D2
InChIKey
CHUGKEQJSLOLHL-SVYQBANQSA-N
Chemical Structure
2D Structure
2D structure of Pentaerythritol-d8 Dibromide
CAS: 1216413-92-1
CID: 46782695
Formula: C5H10Br2O2
MW: 269.99
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight269.99
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass269.95292
Monoisotopic Mass267.95497
Topological Polar Surface Area40.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity67.4
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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