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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

3-Isoxazolecarboxylic acid, 5-(3-chlorophenyl)-

Clc1cccc(c1)c1onc(c1)C(=O)O Request for Quotation
Chemical Name: 3-Isoxazolecarboxylic acid, 5-(3-chlorophenyl)-
CAS Number: 925940-95-0
Product Number: AG00JW3S(AGN-PC-0164V8)
Synonyms:
MDL No: MFCD07377104
Molecular Formula: C10H6ClNO3
Molecular Weight: 223.6125

Identification/Properties

Computed Properties
Molecular Weight:
223.612g/mol
XLogP3:
2.5
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
2
Exact Mass:
223.004g/mol
Monoisotopic Mass:
223.004g/mol
Topological Polar Surface Area:
63.3A^2
Heavy Atom Count:
15
Formal Charge:
0
Complexity:
249
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#:
-
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Class:
-
Packing Group:
-

NMR Spectrum

Other Analytical Data

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Chemical Structure


The compound 5-(3-chlorophenyl)isoxazole-3-carboxylic acid plays a crucial role in chemical synthesis as a versatile building block. With its unique structure and reactivity, this compound is commonly used as a key intermediate in the synthesis of various pharmaceutical and agrochemical products. Its functional groups enable selective derivatization, making it a valuable tool for designing new compounds with desired properties.In organic synthesis, 5-(3-chlorophenyl)isoxazole-3-carboxylic acid can undergo various transformations such as esterification, amidation, and substitution reactions to introduce different substituents or functional groups at specific positions. This flexibility allows chemists to tailor the compound's properties for specific applications, such as enhancing bioavailability, increasing potency, or improving selectivity.Furthermore, the presence of the isoxazole ring in this compound can serve as a bioisostere in drug design, mimicking the structural and electronic properties of other functional groups commonly found in bioactive molecules. By strategically incorporating 5-(3-chlorophenyl)isoxazole-3-carboxylic acid into molecular structures, chemists can explore new chemical space and discover novel compounds with potential therapeutic or agricultural benefits.