Cas no 62546-50-3 (2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-2-cyano-, ethyl ester)
![2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-2-cyano-, ethyl ester structure](https://ossimg.kuujia.com/scimg/63000/62546-50-3x500.png)
62546-50-3 structure
Product Name:2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-2-cyano-, ethyl ester
CAS No:62546-50-3
MF:C13H12BrNO2
MW:294.143882751465
CID:440789
PubChem ID:54049613
Update Time:2025-04-19
2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-2-cyano-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-2-cyano-, ethyl ester
- ethyl 3-[4-(bromomethyl)phenyl]-2-cyanoprop-2-enoate
- DTXSID70708662
- SCHEMBL8999262
- 62546-50-3
-
- Inchi： 1S/C13H12BrNO2/c1-2-17-13(16)12(9-15)7-10-3-5-11(8-14)6-4-10/h3-7H,2,8H2,1H3
- InChI Key： LRYVHTSXQUCNLY-UHFFFAOYSA-N
- SMILES： BrCC1C=CC(C=C(C#N)C(=O)OCC)=CC=1
Computed Properties
- Exact Mass: 293.00516
- Monoisotopic Mass: 293.005
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 5
- Complexity: 335
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 3
- Topological Polar Surface Area: 50.1A^2
Experimental Properties
- PSA: 50.09
2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-2-cyano-, ethyl ester Related Literature
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
-
J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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