Cas no 1806272-13-8 (Ethyl 3-cyano-2-hydroxymethyl-4-methylbenzoate)
Ethyl 3-cyano-2-hydroxymethyl-4-methylbenzoate is a versatile benzoate ester derivative featuring both cyano and hydroxymethyl functional groups. Its molecular structure, incorporating a methyl substituent and an ethyl ester moiety, makes it a valuable intermediate in organic synthesis, particularly for pharmaceuticals and fine chemicals. The presence of the hydroxymethyl group enhances reactivity for further derivatization, while the cyano group offers potential for nucleophilic addition or reduction. The compound's stability and well-defined reactivity profile facilitate its use in multi-step synthetic routes. Its purity and consistent performance make it suitable for research and industrial applications requiring precise functional group transformations.
1806272-13-8 structure
Product Name:Ethyl 3-cyano-2-hydroxymethyl-4-methylbenzoate
CAS No:1806272-13-8
MF:C12H13NO3
MW:219.236523389816
CID:4789376
Update Time:2025-05-27
Ethyl 3-cyano-2-hydroxymethyl-4-methylbenzoate Chemical and Physical Properties
Names and Identifiers
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- Ethyl 3-cyano-2-hydroxymethyl-4-methylbenzoate
-
- Inchi: 1S/C12H13NO3/c1-3-16-12(15)9-5-4-8(2)10(6-13)11(9)7-14/h4-5,14H,3,7H2,1-2H3
- InChI Key: HCGLQMBWSCTZBH-UHFFFAOYSA-N
- SMILES: O(CC)C(C1C=CC(C)=C(C#N)C=1CO)=O
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 294
- XLogP3: 1.3
- Topological Polar Surface Area: 70.3
Ethyl 3-cyano-2-hydroxymethyl-4-methylbenzoate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Alichem | A010010863-1g |
Ethyl 3-cyano-2-hydroxymethyl-4-methylbenzoate |
1806272-13-8 | 97% | 1g |
1,534.70 USD | 2021-05-27 |
Ethyl 3-cyano-2-hydroxymethyl-4-methylbenzoate Related Literature
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Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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5. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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