Cas no 185050-29-7 (3-Cyano-4-methoxycarbonylbenzoate)
185050-29-7 structure
Product Name:3-Cyano-4-methoxycarbonylbenzoate
CAS No:185050-29-7
MF:C10H6NO4
MW:204.158942699432
CID:4709073
Update Time:2023-08-15
3-Cyano-4-methoxycarbonylbenzoate Chemical and Physical Properties
Names and Identifiers
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- 1,4-Benzenedicarboxylic acid, 2-cyano-, 1-methyl ester
- 3-Cyano-4-methoxycarbonylbenzoate
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- Inchi： 1S/C10H7NO4/c1-15-10(14)8-3-2-6(9(12)13)4-7(8)5-11/h2-4H,1H3,(H,12,13)/p-1
- InChI Key： VOEFMBHXFPHLCO-UHFFFAOYSA-M
- SMILES： O(C)C(C1C=CC(C(=O)[O-])=CC=1C#N)=O
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 311
- XLogP3: 2.7
- Topological Polar Surface Area: 90.2
3-Cyano-4-methoxycarbonylbenzoate Related Literature
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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