Cas no 648412-49-1 (2-Thiophenecarboxylic acid, 5-cyano-4-nitro-, methyl ester)
648412-49-1 structure
Product Name:2-Thiophenecarboxylic acid, 5-cyano-4-nitro-, methyl ester
CAS No:648412-49-1
MF:C7H4N2O4S
MW:212.182660102844
CID:415404
PubChem ID:68828210
Update Time:2025-04-19
2-Thiophenecarboxylic acid, 5-cyano-4-nitro-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Thiophenecarboxylic acid, 5-cyano-4-nitro-, methyl ester
- methyl 5-cyano-4-nitrothiophene-2-carboxylate
- methyl 5-cyano-4-nitro-thiophene-2-carboxylate
- SCHEMBL3890611
- 648412-49-1
- DTXSID40739120
- ZHYVCTISXQBIAS-UHFFFAOYSA-N
-
- Inchi： 1S/C7H4N2O4S/c1-13-7(10)5-2-4(9(11)12)6(3-8)14-5/h2H,1H3
- InChI Key： ZHYVCTISXQBIAS-UHFFFAOYSA-N
- SMILES： S1C(C#N)=C(C=C1C(=O)OC)[N+](=O)[O-]
Computed Properties
- Exact Mass: 211.98900
- Monoisotopic Mass: 211.98917779g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 305
- 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: 1.7
- Topological Polar Surface Area: 124?2
Experimental Properties
- PSA: 124.15000
- LogP: 1.83778
2-Thiophenecarboxylic acid, 5-cyano-4-nitro-, methyl ester Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
648412-49-1 (2-Thiophenecarboxylic acid, 5-cyano-4-nitro-, methyl ester) Related Products
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