Cas no 142076-88-8 (5-Pyrimidinecarbonitrile, 4-chloro-2-methyl-6-phenyl-)
142076-88-8 structure
Product Name:5-Pyrimidinecarbonitrile, 4-chloro-2-methyl-6-phenyl-
CAS No:142076-88-8
MF:C12H8ClN3
MW:229.665020942688
CID:1316302
PubChem ID:838981
Update Time:2025-04-20
5-Pyrimidinecarbonitrile, 4-chloro-2-methyl-6-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 5-Pyrimidinecarbonitrile, 4-chloro-2-methyl-6-phenyl-
- 4-chloro-2-methyl-6-phenylpyrimidine-5-carbonitrile
- 142076-88-8
- DTXSID20356975
-
- Inchi： 1S/C12H8ClN3/c1-8-15-11(9-5-3-2-4-6-9)10(7-14)12(13)16-8/h2-6H,1H3
- InChI Key： RYHMZVJEQWNKQT-UHFFFAOYSA-N
- SMILES： ClC1=C(C#N)C(C2C=CC=CC=2)=NC(C)=N1
Computed Properties
- Exact Mass: 229.04084
- Monoisotopic Mass: 229.0406750g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 1
- Complexity: 279
- 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: 2.9
- Topological Polar Surface Area: 49.6?2
Experimental Properties
- PSA: 49.57
5-Pyrimidinecarbonitrile, 4-chloro-2-methyl-6-phenyl- Related Literature
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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3. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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