Methyl 3-bromo-5-cyanobenzoate

Name: Methyl 3-bromo-5-cyanobenzoate
Brand: ChemScene
Availability: InStock
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CAS No. 453566-15-9
Cat. No. CS-0028793
Purity≥95%
MDL No.MFCD16620379

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Methyl 3-bromo-5-cyanobenzoate|CS-0028793

Structure of 453566-15-9

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General Information

CAS No. 453566-15-9
Cat. No. CS-0028793
Purity ≥95%
MDL No. MFCD16620379
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆BrNO₂
Molecular Weight 240.05
Synonym(s) 3-BroMo-5-cyanobenzoic acid Methyl ester
SMILES O=C(OC)C1=CC(C#N)=CC(Br)=C1

Description

Methyl 3-bromo-5-cyanobenzoate features a bromine atom at the meta position relative to the ester, paired with a para-cyano group, enabling diverse cross-coupling transformations. This dual-functionalized aromatic ester integrates readily into complex molecular architectures under standard conditions.

Application

Methyl 3-bromo-5-cyanobenzoate serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling efficient access to substituted benzimidazoles, quinolines, and other heterocyclic scaffolds via palladium-catalyzed cross-coupling reactions. The bromo group facilitates Suzuki, Stille, and Negishi couplings, while the cyano and ester functionalities offer orthogonal reactivity for further functionalization. Bench-stable and readily purified by flash chromatography, it supports scalable synthesis in both academic and industrial R&D workflows.

Synthesis

Route1
- 1427407-54-2
- ~96%
- In-stock
  
  453566-15-9
References
- FOVEA PHARMACEUTICALS; FEUTRILL, John; LERICHE, Caroline; MIDDLEMISS, David Patent: WO2013/37705 A2, 2013 ; Location in patent: Page/Page column 139 ; WO 2013/037705 A2
Route2
- In-stock
  
  188813-07-2
- ~61%
- In-stock
  
  453566-15-9
References
- Wagenen, Bradford Van; Stormann, Thomas M.; Moe, Scott T.; Sheehan, Susan M.; McLeod, Donald A.; Smith, Daryl L.; Isaac, Methvin Benjamin; Slassi, Abdelmalik Patent: US2003/55085 A1, 2003 ; US 20030055085 A1
Route3
- In-stock
  
  51760-21-5
- ~%
- In-stock
  
  453566-15-9
References
- FOVEA PHARMACEUTICALS; FEUTRILL, John; LERICHE, Caroline; MIDDLEMISS, David Patent: WO2013/37705 A2, 2013 ; WO 2013/037705 A2

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 3439
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H302+H312-H315-H319-H331-H335
Precautionary Statements : P264-P270-P330-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 50.09
LogP 2.10738
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Methyl 3-bromo-5-cyanobenzoate

CAS No. 453566-15-9

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