Lot numbers can be found on the outside label of a product:
Methyl 4-(cyanomethyl)benzoate
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CAS No. 76469-88-0
- Cat. No. CS-W007933
- Purity≥98%
- MDL No.MFCD00060695
*For research and further manufacturing use only, not for direct human use.
Structure of 76469-88-0
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General Information
- CAS No. 76469-88-0
- Cat. No. CS-W007933
- Purity ≥98%
- MDL No. MFCD00060695
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₉NO₂
- Molecular Weight 175.18
- Synonym(s) 4-(Cyanomethyl)benzoic Acid Methyl Ester
- SMILES O=C(OC)C1=CC=C(CC#N)C=C1
Description
Methyl 4-(cyanomethyl)benzoate features a para-cyanomethyl group attached to a benzoate ester core, delivering enhanced reactivity in nucleophilic transformations. This electron-deficient aromatic system facilitates efficient coupling reactions and serves as a key intermediate in the synthesis of bioactive compounds and functional materials.
Application
Methyl 4-(cyanomethyl)benzoate serves as a versatile synthetic intermediate for constructing benzoyl and heterocyclic scaffolds. The cyanomethyl group enables selective functionalization via nucleophilic addition or oxidation to carboxylic acid, while the ester functionality supports standard transformations such as reduction or hydrolysis. Its bench-stable nature and compatibility with diverse reaction conditions facilitate efficient access to bioactive building blocks in medicinal chemistry workflows.
Synthesis
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Route1
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In-stock
6908-41-4 -
151-50-8 - ~85%
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In-stock
76469-88-0
References
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DAIICHI PHARMACEUTICAL CO., LTD. Patent: EP1577302 A1, 2005 ; Location in patent: Page/Page column 117 ;
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Route2
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2417-72-3 -
143-33-9
- ~53%
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In-stock
76469-88-0
References
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Wyeth Patent: US2007/219240 A1, 2007 ; Location in patent: Page/Page column 31 ; US 20070219240 A1
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Route3
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7677-24-9
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2417-72-3
- ~70%
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In-stock
76469-88-0
References
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ORCHID RESEARCH LABORATORIES LTD; RAJAGOPAL, Sridharan; KILAMBI, Narasimhan; KACHHADIA, Virendra; RATHINASAMY, Suresh; BALASUBRAMANIAN, Gopalan; MANI, Umamaheswari; RAJAGOPALAN, Nirmala; PUSHPARAJ, Judy Auxcilia; ROY, Anshu Mittal; VISHWAKARMA, Lolaknath Santosh; NARAYANAN, Shridhar; KALIYAMOORTHY, Vadivel; THANASEKARAN, Ponpandian; THATAVARTHY KRISHNA, Rama; KANNAN, Kalaivani; KULATHINGAL, Jayanarayan; MOOKKAN, Jeyamurugan; CHIDAMBARAM VENKATESWARAN, Srinivasan; AHAMED ALI, Fakrudeen Patent: WO2012/117421 A1, 2012 ; Location in patent: Page/Page column 37 ; WO 2012/117421 A1
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 50.09
- LogP 1.53928
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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