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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)-

Methyl 5-bromo-2-(methylthio)benzoate

COC(=O)c1cc(Br)ccc1SC Request for Quotation
Chemical Name: Methyl 5-bromo-2-(methylthio)benzoate
CAS Number: 929000-14-6
Product Number: AG006KCV(AGN-PC-0WADZM)
Synonyms:
MDL No:
Molecular Formula: C9H9BrO2S
Molecular Weight: 261.1356

Identification/Properties

Properties
Storage:
Room Temperature;
Form:
Solid
Computed Properties
Molecular Weight:
261.133g/mol
XLogP3:
3.2
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
3
Exact Mass:
259.951g/mol
Monoisotopic Mass:
259.951g/mol
Topological Polar Surface Area:
51.6A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
187
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:
N/A
Signal Word:
UN#:
-
Hazard Statements:
-
Precautionary Statements:
Class:
-
Packing Group:
-

NMR Spectrum

Other Analytical Data

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Chemical Structure


Methyl 5-bromo-2-(methylthio)benzoate is a versatile compound commonly used in chemical synthesis for the preparation of various organic molecules. Specifically, this compound serves as a valuable building block in the synthesis of pharmaceuticals, agrochemicals, and materials due to its unique structural properties and reactivity. In organic synthesis, Methyl 5-bromo-2-(methylthio)benzoate can be employed as a key intermediate in the construction of complex heterocyclic compounds and functionalized aromatic structures. Its ability to undergo various chemical transformations, such as nucleophilic substitution and cross-coupling reactions, makes it a valuable tool for organic chemists seeking to access diverse molecular architectures efficiently. Additionally, the presence of the bromo and methylthio functional groups in this compound enables further derivatization to modulate its chemical and biological properties, making it an important precursor in the development of novel compounds with potential applications in drug discovery and material science.