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4-Chloro-2-(1H-pyrazol-3-yl)phenol - >98.0%, high purity , CAS No.18704-67-1

COA

Grade & Purity:

≥98%

Cas Number: 18704-67-1
Molecular Weight: 194.62
MDL number: MFCD00209566
PubChem CID: 87756
PubChem SID: 504755901

In stock

Item Number

C153797

Grouped product items
SKU	Size	Availability	Price	Qty
C153797-1g	1g	Available within 1-2 weeks(?) Item is derived from our semi-finished stock and is processed in 1-2 weeks.	$31.90
C153797-5g	5g	1	$142.90

View related series

Halogenated heterocyclic block (1171) Pyrazoles (228)

Basic Description

Synonyms	2-iodo pyrazine \| 4-chloranyl-6-(1,2-dihydropyrazol-3-ylidene)cyclohexa-2,4-dien-1-one \| 4-Chloro-2-(1H-pyrazol-3-yl)phenol, 98% \| CCG-52358 \| AKOS000275898 \| 3-pyridyldiethylborane \| Phenol, 4-chloro-2-(1H-pyrazol-3-yl)- \| 4-chloro-2-(1h-pyrazol-5-yl)phe
Specifications & Purity	≥98%
Shipped In	Normal
Product Description	4-Chloro-2-(1H-pyrazol-3-yl)phenol undergoes Mannich reaction with N,N′-bis(methoxymethyl)diaza-18-crown-6 to afford NCH2N-linked bis(3-(5-chloro-2-hydroxy)pyrazol-1-ylmethyl)-substituted diazacrown ether (98% yield).

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Pyrazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrazoles
Alternative Parents	P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Organic anions
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpyrazole - 4-halophenol - 4-chlorophenol - Chlorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic anion - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504755901
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504755901
IUPAC Name	4-chloro-2-(1H-pyrazol-5-yl)phenol
INCHI	InChI=1S/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
InChIKey	DMGLUMYOLOAXJY-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1Cl)C2=CC=NN2)O
Isomeric SMILES	C1=CC(=C(C=C1Cl)C2=CC=NN2)O
WGK Germany	3
Molecular Weight	194.62
Reaxy-Rn	48110200
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48110200&ln=

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

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
J1922056	Certificate of Analysis	Aug 04, 2023	C153797
L2208465	Certificate of Analysis	Dec 29, 2022	C153797

Chemical and Physical Properties

Solubility	Soluble in Methanol
Melt Point(°C)	155-158°C
Molecular Weight	194.620 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	194.025 Da
Monoisotopic Mass	194.025 Da
Topological Polar Surface Area	48.900 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	179.000
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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