Cas no 103856-64-0 (1,2-Benzenedicarboxylic acid, 3-cyano-, dimethyl ester)
103856-64-0 structure
Product Name:1,2-Benzenedicarboxylic acid, 3-cyano-, dimethyl ester
CAS No:103856-64-0
MF:C11H9NO4
MW:219.193463087082
CID:3565049
PubChem ID:21988554
Update Time:2025-04-22
1,2-Benzenedicarboxylic acid, 3-cyano-, dimethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzenedicarboxylic acid, 3-cyano-, dimethyl ester
- 1,2-Benzenedicarboxylic acid, 3-cyano-, 1,2-dimethyl ester
- DB-084172
- DTXSID301334691
- dimethyl 3-cyanobenzene-1,2-dicarboxylate
- 103856-64-0
- Methyl-3-cyano-2-(methoxycarbonyl)benzoate
- SCHEMBL2383149
- IILWSDRORQNXFD-UHFFFAOYSA-N
-
- Inchi： 1S/C11H9NO4/c1-15-10(13)8-5-3-4-7(6-12)9(8)11(14)16-2/h3-5H,1-2H3
- InChI Key： IILWSDRORQNXFD-UHFFFAOYSA-N
- SMILES： C1(C(OC)=O)=CC=CC(C#N)=C1C(OC)=O
Computed Properties
- Exact Mass: 219.05315777Da
- Monoisotopic Mass: 219.05315777Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 330
- 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: 1.3
- Topological Polar Surface Area: 76.4?2
1,2-Benzenedicarboxylic acid, 3-cyano-, dimethyl ester Related Literature
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Fuming Xiao,Mengzhu Wang,Yunxiang Lei,Wenbo Dai,Yunbing Zhou,Miaochang Liu,Wenxia Gao,Xiaobo Huang,Huayue Wu J. Mater. Chem. C, 2020,8, 17410-17416
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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