Benzoic acid, 4-(3-bromopropoxy)-, methyl ester


Chemical Name: Benzoic acid, 4-(3-bromopropoxy)-, methyl ester
CAS Number: 135998-88-8
Product Number: AG007N2O(AGN-PC-0KYYVQ)
Synonyms:
MDL No:
Molecular Formula: C11H13BrO3
Molecular Weight: 273.1231

Identification/Properties


Computed Properties
Molecular Weight:
273.126g/mol
XLogP3:
3.4
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
6
Exact Mass:
272.005g/mol
Monoisotopic Mass:
272.005g/mol
Topological Polar Surface Area:
35.5A^2
Heavy Atom Count:
15
Formal Charge:
0
Complexity:
188
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#:
N/A
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P280-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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Chemical Structure



The Methyl 4-(3-bromopropoxy)benzoate is commonly used in chemical synthesis as a versatile building block for the preparation of various organic compounds. It serves as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and materials. Its unique structure allows for the introduction of functional groups at specific positions, making it a valuable tool for designing and creating new molecules with desired properties. In organic synthesis, this compound can undergo various transformation reactions such as esterifications, nucleophilic substitutions, and cross-coupling reactions to yield complex structures with diverse applications. The Methyl 4-(3-bromopropoxy)benzoate plays a crucial role in the development of novel chemical entities for medicinal chemistry, material science, and other fields requiring tailored organic molecules.