Cas no 1256955-86-8 (Pyrimidine, 4-chloro-5-(phenylmethyl)-6-(trifluoromethyl)-)
1256955-86-8 structure
Product Name:Pyrimidine, 4-chloro-5-(phenylmethyl)-6-(trifluoromethyl)-
CAS No:1256955-86-8
MF:C12H8ClF3N2
MW:272.653532028198
CID:2144783
Update Time:2023-11-19
Pyrimidine, 4-chloro-5-(phenylmethyl)-6-(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 5-benzyl-4-chloro-6-(trifluoromethyl)pyrimidine
- CID 87167556
- Pyrimidine, 4-chloro-5-(phenylmethyl)-6-(trifluoromethyl)-
-
- Inchi： 1S/C12H8ClF3N2/c13-11-9(6-8-4-2-1-3-5-8)10(12(14,15)16)17-7-18-11/h1-5,7H,6H2
- InChI Key： DRGWDZWEOTYVBF-UHFFFAOYSA-N
- SMILES： ClC1=C(C(C(F)(F)F)=NC=N1)CC1C=CC=CC=1
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 2
- Complexity: 267
- Topological Polar Surface Area: 25.8
Experimental Properties
- Density: 1.358±0.06 g/cm3(Predicted)
- Boiling Point: 304.1±37.0 °C(Predicted)
- pka: -4.45±0.28(Predicted)
Pyrimidine, 4-chloro-5-(phenylmethyl)-6-(trifluoromethyl)- Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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