Cas no 4513-67-1 (Propanedioic acid,2-cyano-, 1,3-diethyl ester)
4513-67-1 structure
Product Name:Propanedioic acid,2-cyano-, 1,3-diethyl ester
CAS No:4513-67-1
MF:C8H11NO4
MW:185.177242517471
CID:332456
PubChem ID:278450
Update Time:2025-04-19
Propanedioic acid,2-cyano-, 1,3-diethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Propanedioic acid,2-cyano-, 1,3-diethyl ester
- diethyl 2-cyanopropanedioate
- 2-cyanopropanedioic acid diethyl ester
- AC1L5O2M
- AC1Q63PS
- AG-K-82718
- AR-1I4650
- CTK4I8639
- Cyanmalonsaeure-diaethyester
- Cyanmalonsaeure-diaethylester
- Cyan-malonsaeure-diaethylester
- Cyanmalonsaeure-diethylester
- cyano-malonic acid diethyl ester
- diethyl 2-cyanomalonate
- diethyl cyanomalonate
- diethyl cyanopropanedioate
- NSC128082
- A826987
- PUFPZFYANODLJO-UHFFFAOYSA-N
- SCHEMBL9705616
- 4513-67-1
- DTXSID70299085
- NSC-128082
- Cyanmalonsaurediathylester
-
- Inchi： 1S/C8H11NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h6H,3-4H2,1-2H3
- InChI Key： PUFPZFYANODLJO-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C#N)C(=O)OCC)=O
Computed Properties
- Exact Mass: 185.06883
- Monoisotopic Mass: 185.069
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 6
- Complexity: 222
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.9
- Topological Polar Surface Area: 76.4?2
Experimental Properties
- Density: 1.147
- Boiling Point: 271.4°C at 760 mmHg
- Flash Point: 116.1°C
- Refractive Index: 1.44
- PSA: 76.39
Propanedioic acid,2-cyano-, 1,3-diethyl ester Related Literature
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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