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2-Bromo-5-picoline-d6

CAT: 0572-TRC-B685579-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B685579-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1374665-50-5
Hazard Statement
No Data Available
Smiles
[2H]c1nc(Br)c([2H])c([2H])c1C([2H])([2H])[2H]
Molecular Formula
C6 D6 Br N
Molecular Weight
178.06
InChI
InChI=1S/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3/i1D3,2D,3D,4D
Additionnal Information
IUPAC name: 2-bromo-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine
Shipping Conditions
Room Temperature

Chemical Information

2-Bromo-5-picoline-d6
CAS Number1374665-50-5
PubChem CID133553915
IUPAC Name2-bromo-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine
Molecular FormulaC6H6BrN
Molecular Weight178.06
XLogP2.4
Topological Polar Surface Area12.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity74
SMILES
[2H]C1=C(C(=NC(=C1C([2H])([2H])[2H])[2H])Br)[2H]
InChI
InChI=1S/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3/i1D3,2D,3D,4D
InChIKey
YWNJQQNBJQUKME-RLTMCGQMSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-5-picoline-d6
CAS: 1374665-50-5
CID: 133553915
Formula: C6H6BrN
MW: 178.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.06
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass177.00602
Monoisotopic Mass177.00602
Topological Polar Surface Area12.9 Ų
Heavy Atom Count8
Formal Charge0
Complexity74.9
Isotope Atom Count6
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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