Cas no 62224-27-5 (2-Thiophenecarboxylic acid, 3,4,5-tribromo-, 1,1-dimethylethyl ester)
62224-27-5 structure
Product Name:2-Thiophenecarboxylic acid, 3,4,5-tribromo-, 1,1-dimethylethyl ester
CAS No:62224-27-5
MF:C9H9Br3O2S
MW:420.943559408188
CID:453692
PubChem ID:71388611
Update Time:2025-04-19
2-Thiophenecarboxylic acid, 3,4,5-tribromo-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Thiophenecarboxylic acid, 3,4,5-tribromo-, 1,1-dimethylethyl ester
- tert-butyl 3,4,5-tribromothiophene-2-carboxylate
- DTXSID90810670
- SCHEMBL21612063
- 62224-27-5
-
- Inchi： 1S/C9H9Br3O2S/c1-9(2,3)14-8(13)6-4(10)5(11)7(12)15-6/h1-3H3
- InChI Key： GCUKJYDLGIHDNA-UHFFFAOYSA-N
- SMILES： BrC1C(=C(SC=1C(=O)OC(C)(C)C)Br)Br
Computed Properties
- Exact Mass: 417.78727
- Monoisotopic Mass: 417.78734g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 254
- 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: 5.2
- Topological Polar Surface Area: 54.5?2
Experimental Properties
- PSA: 26.3
2-Thiophenecarboxylic acid, 3,4,5-tribromo-, 1,1-dimethylethyl ester Related Literature
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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