Cas no 67808-36-0 (3-Thiophenecarboxylic acid, 4-cyano-, methyl ester)
67808-36-0 structure
Product Name:3-Thiophenecarboxylic acid, 4-cyano-, methyl ester
CAS No:67808-36-0
MF:C7H5NO2S
MW:167.185100317001
CID:4138564
PubChem ID:13695711
Update Time:2025-04-24
3-Thiophenecarboxylic acid, 4-cyano-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 3-Thiophenecarboxylic acid, 4-cyano-, methyl ester
- methyl 4-cyanothiophene-3-carboxylate
- methyl4-cyanothiophene-3-carboxylate
- 67808-36-0
- DTXSID001226429
-
- Inchi： 1S/C7H5NO2S/c1-10-7(9)6-4-11-3-5(6)2-8/h3-4H,1H3
- InChI Key： OYLLMMDSPYTFPP-UHFFFAOYSA-N
- SMILES： C1SC=C(C#N)C=1C(OC)=O
Computed Properties
- Exact Mass: 167.00409958Da
- Monoisotopic Mass: 167.00409958Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 208
- 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: 1.2
- Topological Polar Surface Area: 78.3?2
3-Thiophenecarboxylic acid, 4-cyano-, methyl ester Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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