1H-Pyrazole-3-carboxylic acid, 4-bromo-, methyl ester


Chemical Name: 1H-Pyrazole-3-carboxylic acid, 4-bromo-, methyl ester
CAS Number: 81190-89-8
Product Number: AG001UKY(AGN-PC-0OIIAF)
Synonyms:
MDL No:
Molecular Formula: C5H5BrN2O2
Molecular Weight: 205.0094

Identification/Properties


Computed Properties
Molecular Weight:
205.011g/mol
XLogP3:
1.1
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
2
Exact Mass:
203.953g/mol
Monoisotopic Mass:
203.953g/mol
Topological Polar Surface Area:
55A^2
Heavy Atom Count:
10
Formal Charge:
0
Complexity:
142
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H302-H315-H319-H332-H335
Precautionary Statements:
P261-P280-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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