Cas no 56605-41-5 (Acetonitrile, [(4-chloro-6-phenyl-2-pyrimidinyl)thio]-)
![Acetonitrile, [(4-chloro-6-phenyl-2-pyrimidinyl)thio]- structure](https://ossimg.kuujia.com/scimg/57000/56605-41-5x500.png)
56605-41-5 structure
Product Name:Acetonitrile, [(4-chloro-6-phenyl-2-pyrimidinyl)thio]-
CAS No:56605-41-5
MF:C12H8ClN3S
MW:261.730019569397
CID:348395
PubChem ID:12228973
Update Time:2025-04-19
Acetonitrile, [(4-chloro-6-phenyl-2-pyrimidinyl)thio]- Chemical and Physical Properties
Names and Identifiers
-
- Acetonitrile, [(4-chloro-6-phenyl-2-pyrimidinyl)thio]-
- 2-(4-chloro-6-phenylpyrimidin-2-yl)sulfanylacetonitrile
- SCHEMBL11840426
- 2-((4-Chloro-6-phenylpyrimidin-2-yl)thio)acetonitrile
- JYJSGRWKHKOWMY-UHFFFAOYSA-N
- (4-chloro-6-phenyl-2-pyrimidinylthio)acetonitrile
- 56605-41-5
- DTXSID00481431
-
- Inchi： 1S/C12H8ClN3S/c13-11-8-10(9-4-2-1-3-5-9)15-12(16-11)17-7-6-14/h1-5,8H,7H2
- InChI Key： JYJSGRWKHKOWMY-UHFFFAOYSA-N
- SMILES： ClC1=CC(C2C=CC=CC=2)=NC(=N1)SCC#N
Computed Properties
- Exact Mass: 261.01294
- Monoisotopic Mass: 261.0127461g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 285
- 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: 3.5
- Topological Polar Surface Area: 74.9?2
Experimental Properties
- PSA: 49.57
Acetonitrile, [(4-chloro-6-phenyl-2-pyrimidinyl)thio]- Related Literature
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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