Cas no 503308-98-3 (2-THIOPHENECARBOXYLIC ACID, 4,5-DIBROMO-3-CHLORO-, ETHYL ESTER)
503308-98-3 structure
Product Name:2-THIOPHENECARBOXYLIC ACID, 4,5-DIBROMO-3-CHLORO-, ETHYL ESTER
CAS No:503308-98-3
MF:C7H5Br2ClO2S
MW:348.439398527145
CID:3279014
PubChem ID:12993677
Update Time:2025-04-21
2-THIOPHENECARBOXYLIC ACID, 4,5-DIBROMO-3-CHLORO-, ETHYL ESTER Chemical and Physical Properties
Names and Identifiers
-
- 2-THIOPHENECARBOXYLIC ACID, 4,5-DIBROMO-3-CHLORO-, ETHYL ESTER
- starbld0014400
- SCHEMBL5727280
- LSBUOEYCPAQAHW-UHFFFAOYSA-N
- 503308-98-3
- Ethyl 4,5-dibromo-3-chlorothiophene-2-carboxylate
-
- Inchi： 1S/C7H5Br2ClO2S/c1-2-12-7(11)5-4(10)3(8)6(9)13-5/h2H2,1H3
- InChI Key： LSBUOEYCPAQAHW-UHFFFAOYSA-N
- SMILES： C1(C(OCC)=O)SC(Br)=C(Br)C=1Cl
Computed Properties
- Exact Mass: 347.80450Da
- Monoisotopic Mass: 345.80655Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 205
- 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: 4.5
- Topological Polar Surface Area: 54.5?2
2-THIOPHENECARBOXYLIC ACID, 4,5-DIBROMO-3-CHLORO-, ETHYL ESTER Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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3. Estimation of hydrogen sulfide from crude petroleum: a unique invention using a simple chemosensor?Shampa Kundu,Prithidipa Sahoo New J. Chem., 2019,43, 12369-12374
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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