Cas no 246225-90-1 (Propanoic acid,2,3-diisocyanato-, methyl ester (9CI))
246225-90-1 structure
Product Name:Propanoic acid,2,3-diisocyanato-, methyl ester (9CI)
CAS No:246225-90-1
MF:C6H6N2O4
MW:170.122841358185
CID:246033
PubChem ID:45082742
Update Time:2025-04-19
Propanoic acid,2,3-diisocyanato-, methyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Propanoic acid,2,3-diisocyanato-, methyl ester (9CI)
- SCHEMBL725123
- 246225-90-1
- Propanoic acid,2,3-diisocyanato-,methyl ester(9ci)
-
- Inchi： 1S/C6H6N2O4/c1-12-6(11)5(8-4-10)2-7-3-9/h5H,2H2,1H3
- InChI Key： GWZVGJMGGCUZAY-UHFFFAOYSA-N
- SMILES： O(C)C(C(CN=C=O)N=C=O)=O
Computed Properties
- Exact Mass: 170.03278
- Monoisotopic Mass: 170.033
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 12
- Rotatable Bond Count: 5
- Complexity: 250
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 85.2A^2
Experimental Properties
- PSA: 85.16
Propanoic acid,2,3-diisocyanato-, methyl ester (9CI) Related Literature
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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