Cas no 916454-56-3 (2-Thiophenecarbonitrile,5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-)
916454-56-3 structure
Product Name:2-Thiophenecarbonitrile,5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CAS No:916454-56-3
MF:C11H13BBrNO2S
MW:314.006420850754
CID:1966969
PubChem ID:53427266
Update Time:2025-04-21
2-Thiophenecarbonitrile,5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Thiophenecarbonitrile,5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
- 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonitrile
- starbld0019172
- 916454-56-3
- DTXSID40699497
-
- Inchi： 1S/C11H13BBrNO2S/c1-10(2)11(3,4)16-12(15-10)7-5-9(13)17-8(7)6-14/h5H,1-4H3
- InChI Key： MUMJWRWUEMLGFU-UHFFFAOYSA-N
- SMILES： BrC1=CC(B2OC(C)(C)C(C)(C)O2)=C(C#N)S1
Computed Properties
- Exact Mass: 312.99434Da
- Monoisotopic Mass: 312.99434Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 1
- Complexity: 352
- 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
- Topological Polar Surface Area: 70.5?2
2-Thiophenecarbonitrile,5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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