Cas no 18269-12-0 (2-Propenoic acid, 2-cyano-3-(4-cyanophenyl)-, ethyl ester)
18269-12-0 structure
Product Name:2-Propenoic acid, 2-cyano-3-(4-cyanophenyl)-, ethyl ester
CAS No:18269-12-0
MF:C13H10N2O2
MW:226.230702877045
CID:1375214
PubChem ID:367061
Update Time:2025-04-20
2-Propenoic acid, 2-cyano-3-(4-cyanophenyl)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Propenoic acid, 2-cyano-3-(4-cyanophenyl)-, ethyl ester
- ethyl 2-cyano-3-(4-cyanophenyl)prop-2-enoate
- 18269-12-0
- Ethyl-2-cyano-3-(4-cyanophenyl)-2-propenoate
- SCHEMBL1237810
- DTXSID20327160
- AKOS030653173
- NDRZEZOQINRJMQ-UHFFFAOYSA-N
-
- Inchi： 1S/C13H10N2O2/c1-2-17-13(16)12(9-15)7-10-3-5-11(8-14)6-4-10/h3-7H,2H2,1H3
- InChI Key： NDRZEZOQINRJMQ-UHFFFAOYSA-N
- SMILES： O(C(C(C#N)=CC1C=CC(C#N)=CC=1)=O)CC
Computed Properties
- Exact Mass: 226.0743
- Monoisotopic Mass: 226.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 400
- 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: 2.1
- Topological Polar Surface Area: 73.9?2
Experimental Properties
- PSA: 73.88
2-Propenoic acid, 2-cyano-3-(4-cyanophenyl)-, ethyl ester Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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