Cas no 1256955-72-2 (Pyrimidine, 4-chloro-6-methyl-5-(2-methylpropyl)-)
1256955-72-2 structure
Product Name:Pyrimidine, 4-chloro-6-methyl-5-(2-methylpropyl)-
CAS No:1256955-72-2
MF:C9H13ClN2
MW:184.665920972824
CID:2143827
Update Time:2023-11-19
Pyrimidine, 4-chloro-6-methyl-5-(2-methylpropyl)- Chemical and Physical Properties
Names and Identifiers
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- 4-chloro-5-isobutyl-6-methylpyrimidine
- CID 87167495
- Pyrimidine, 4-chloro-6-methyl-5-(2-methylpropyl)-
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- Inchi： 1S/C9H13ClN2/c1-6(2)4-8-7(3)11-5-12-9(8)10/h5-6H,4H2,1-3H3
- InChI Key： PUNONYOOJCCUEL-UHFFFAOYSA-N
- SMILES： ClC1=C(C(C)=NC=N1)CC(C)C
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 139
- Topological Polar Surface Area: 25.8
Experimental Properties
- Density: 1.084±0.06 g/cm3(Predicted)
- Boiling Point: 262.5±35.0 °C(Predicted)
- pka: 1.00±0.26(Predicted)
Pyrimidine, 4-chloro-6-methyl-5-(2-methylpropyl)- Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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