| CAS Number | 611239-23-7 |
| Catalog Number | AG003AGL(AGN-PC-08VYDT) |
| Chemical Name | tert-butyl 1H-pyrazole-4-carboxylate |
| IUPAC Name | tert-butyl 1H-pyrazole-4-carboxylate |
| InChI | InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)6-4-9-10-5-6/h4-5H,1-3H3,(H,9,10) |
| InChI Key | UAERPLOMIPPTSK-UHFFFAOYSA-N |
| MDL Number | MFCD15976389 |
| Molecular Formula | C8H12N2O2 |
| Molecular Weight | 168.1931 |
| SMILES | CC(C)(C)OC(=O)C1=CNN=C1 |
| Synonyms | tert-Butyl 1H-pyrazole-4-carboxylate,
611239-23-7,
1H-Pyrazole-4-carboxylic acid, 1,1-dimethylethyl ester,
tert-butyl pyrazole-4-carboxylate,
SCHEMBL16061725,
DTXSID20678947,
t-Butyl 1H-pyrazole-4-carboxylate,
KS-000004XB,
MFCD15976389,
SBB073350,
STL414840,
ZINC71791889,
AKOS005169256,
FS-2659,
MCULE-9330449607,
PB16618,
CS-0048473,
ST45255941,
Q-2898,
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| Complexity | 174 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.196g/mol |
| Monoisotopic Mass | 168.09g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number