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5-Bromo-2-ethynylpyrimidine

CAT: 0572-TRC-B684825-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B684825-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1135283-08-7
Synonyms
5-Bromo-2-ethynylpyrimidine
Hazard Statement
No Data Available
Smiles
Brc1cnc(nc1)C#C
Molecular Formula
C6 H3 Br N2
Molecular Weight
183.005
InChI
InChI=1S/C6H3BrN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H
Additionnal Information
IUPAC name: 5-bromo-2-ethynylpyrimidine
Shipping Conditions
Room Temperature

Chemical Information

5-Bromo-2-ethynylpyrimidine
CAS Number1135283-08-7
PubChem CID40148038
IUPAC Name5-bromo-2-ethynylpyrimidine
Molecular FormulaC6H3BrN2
Molecular Weight183.01
XLogP1.2
Topological Polar Surface Area25.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity129
SMILES
C#CC1=NC=C(C=N1)Br
InChI
InChI=1S/C6H3BrN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H
InChIKey
ZHOLVGVOMDUCDY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-2-ethynylpyrimidine
CAS: 1135283-08-7
CID: 40148038
Formula: C6H3BrN2
MW: 183.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.01
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass181.94796
Monoisotopic Mass181.94796
Topological Polar Surface Area25.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity129
Isotope Atom Count0
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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