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4-Bromo-3-methyl-1H-pyrazole - ≥98.0%(GC), high purity , CAS No.13808-64-5

COA

Grade & Purity:

≥98%(GC)

Cas Number: 13808-64-5
Molecular Weight: 161
Beilstein Registry Number: 23(5)5,22
EC Number: 237-456-7
MDL number: MFCD00005241
PubChem CID: 83741
PubChem SID: 488186208

In stock

Item Number

B138193

Grouped product items
SKU	Size	Availability	Price
B138193-1g	1g	5	$13.90
B138193-5g	5g	5	$24.90
B138193-25g	25g	3	$111.90
B138193-100g	100g	3	$400.90

View related series

Halogenated heterocyclic block (1171) Pyrazoles (228)

Basic Description

Synonyms	1076223-98-7 \| AM20080282 \| STK400098 \| AKOS025395021 \| NSC 50563 \| 2TM9BD74QF \| MFCD00005241 \| SCHEMBL98270 \| 4-Bromo-3-methylpyrazole \| 4-bromo-3-methyl-pyrazole \| InChI=1/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7 \| 4-Androsten-19-ol-3,17-dione \| 4-bromo
Specifications & Purity	≥98%(GC)
Storage Temp	Argon charged
Shipped In	Normal
Product Description	4-Bromo-3-methyl-1H-pyrazole may be used in chemical synthesis.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organohalogen compounds
  - Class Aryl halides
    - Subclass Aryl bromides

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Aryl halides
Subclass	Aryl bromides
Intermediate Tree Nodes	Not available
Direct Parent	Aryl bromides
Alternative Parents	Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl bromide - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488186208
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488186208
IUPAC Name	4-bromo-5-methyl-1H-pyrazole
INCHI	InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)
InChIKey	IXQPRETWBGVNPJ-UHFFFAOYSA-N
Smiles	CC1=C(C=NN1)Br
Isomeric SMILES	CC1=C(C=NN1)Br
WGK Germany	3
Molecular Weight	161
Beilstein	23(5)5,22
Reaxy-Rn	605949
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605949&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
C23151068	Certificate of Analysis	Dec 11, 2024	B138193
G2411064	Certificate of Analysis	Jul 20, 2024	B138193
C2223141	Certificate of Analysis	Jan 05, 2024	B138193
C2223158	Certificate of Analysis	Jan 05, 2024	B138193
C2223157	Certificate of Analysis	Jan 05, 2024	B138193
H1519061	Certificate of Analysis	Mar 15, 2023	B138193

Chemical and Physical Properties

Solubility	methanol: soluble 0.25 g/5mL, clear, colorless to yellow；methanol: soluble 50 mg/mL, clear, colorless to yellow
Sensitivity	air sensitive
Melt Point(°C)	76 °C
Molecular Weight	161.000 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	159.964 Da
Monoisotopic Mass	159.964 Da
Topological Polar Surface Area	28.700 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	66.700
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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