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1-Boc-4-bromopyrazole

CAT: 0024-sc-297797Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-297797Size:1 g
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CAS Number
1150271-23-0

Chemical Information

1-Boc-4-bromopyrazole
CAS Number1150271-23-0
PubChem CID45789723
IUPAC Nametert-butyl 4-bromopyrazole-1-carboxylate
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09
XLogP2.2
Topological Polar Surface Area44.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity203
SMILES
CC(C)(C)OC(=O)N1C=C(C=N1)Br
InChI
InChI=1S/C8H11BrN2O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,1-3H3
InChIKey
IQEFCRDQVLIADR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Boc-4-bromopyrazole
CAS: 1150271-23-0
CID: 45789723
Formula: C8H11BrN2O2
MW: 247.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.09
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass246.00039
Monoisotopic Mass246.00039
Topological Polar Surface Area44.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity203
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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