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Basic Description
| Synonyms | CS-B1046 | SCHEMBL15509199 | A869221 | AKOS005174636 | Ethyl 4-Bromopyrazole-3-carboxylate | ethyl 4-bromo-1H-pyrazole-5-carboxylate | PB14823 | SCHEMBL16235771 | 1H-pyrazole-3-carboxylic acid, 4-bromo-, ethyl ester | DTXSID30348720 | InChI=1/C6H7BrN2O2/c |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Store at 2-8°C |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazole carboxylic acids and derivatives |
| Alternative Parents | Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 504759684 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504759684 |
| IUPAC Name | ethyl 4-bromo-1H-pyrazole-5-carboxylate |
| INCHI | InChI=1S/C6H7BrN2O2/c1-2-11-6(10)5-4(7)3-8-9-5/h3H,2H2,1H3,(H,8,9) |
| InChIKey | YTIXVTQCUMGIBZ-UHFFFAOYSA-N |
| Smiles | CCOC(=O)C1=C(C=NN1)Br |
| Isomeric SMILES | CCOC(=O)C1=C(C=NN1)Br |
| Molecular Weight | 219.036 |
| Reaxy-Rn | 609139 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=609139&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 G2320704 |
Certificate of Analysis | Jun 25, 2023 | E176885 |
| G2320696 |
Certificate of Analysis | Jun 25, 2023 | E176885 |
| G2320689 |
Certificate of Analysis | Jun 25, 2023 | E176885 |
| G2320701 |
Certificate of Analysis | Jun 25, 2023 | E176885 |
| G2320694 |
Certificate of Analysis | Jun 25, 2023 | E176885 |
| G2320700 |
Certificate of Analysis | Jun 25, 2023 | E176885 |
Chemical and Physical Properties
| Molecular Weight | 219.040 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 217.969 Da |
| Monoisotopic Mass | 217.969 Da |
| Topological Polar Surface Area | 55.000 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 154.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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