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1-Bromobutane-2,2-d2

CAT: 0572-TRC-B681834-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B681834-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55724-40-8
Synonyms
Butane-2,2-d2, 1-bromo- (9CI); 1-Bromobutane-2,2-d2; 1-Bromobutane-2,2-D2; 1-Bromobutane-d2; n-Butyl bromide-d2
Hazard Statement
Highly flammable liquid and vapour; UN number: UN1126; Packing Group: II
Purity
>95% (GC)
Smiles
[2H]C([2H])(CC)CBr
Molecular Formula
C4 D2 H7 Br
Molecular Weight
139.0306
InChI
InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3/i3D2
Additionnal Information
IUPAC name: 1-bromo-2,2-dideuteriobutane
Shipping Conditions
Ice Packs
Storage Conditions
+4°C

Chemical Information

1-Bromobutane-2,2-D2
CAS Number55724-40-8
PubChem CID12236150
IUPAC Name1-bromo-2,2-dideuteriobutane
Molecular FormulaC4H9Br
Molecular Weight139.03
XLogP2.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Heavy Atom Count5
Formal Charge0
Complexity13
SMILES
[2H]C([2H])(CC)CBr
InChI
InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3/i3D2
InChIKey
MPPPKRYCTPRNTB-SMZGMGDZSA-N
Chemical Structure
2D Structure
2D structure of 1-Bromobutane-2,2-D2
CAS: 55724-40-8
CID: 12236150
Formula: C4H9Br
MW: 139.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight139.03
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Exact Mass138.00132
Monoisotopic Mass138.00132
Topological Polar Surface Area0 Ų
Heavy Atom Count5
Formal Charge0
Complexity13.1
Isotope Atom Count2
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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