Cas no 1354496-08-4 (methyl 3-(2-chloropyrimidin-5-yl)benzoate)
1354496-08-4 structure
Product Name:methyl 3-(2-chloropyrimidin-5-yl)benzoate
CAS No:1354496-08-4
MF:C12H9ClN2O2
MW:248.665061712265
CID:2136602
Update Time:2023-11-19
methyl 3-(2-chloropyrimidin-5-yl)benzoate Chemical and Physical Properties
Names and Identifiers
-
- methyl 3-(2-chloropyrimidin-5-yl)benzoate
- UERZIVAQVSUXQU-UHFFFAOYSA-N
- 2-Chloro-5-[3-(methoxycarbonyl)phenyl]pyrimidine
- Benzoic acid, 3-(2-chloro-5-pyrimidinyl)-, methyl ester
- CID 86682473
- Methyl 3-(2-chloro-5-pyrimidinyl)benzoate
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- Inchi： 1S/C12H9ClN2O2/c1-17-11(16)9-4-2-3-8(5-9)10-6-14-12(13)15-7-10/h2-7H,1H3
- InChI Key： UERZIVAQVSUXQU-UHFFFAOYSA-N
- SMILES： ClC1=NC=C(C=N1)C1C=CC=C(C(=O)OC)C=1
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 267
- XLogP3: 3.3
- Topological Polar Surface Area: 52.1
Experimental Properties
- Density: 1.301±0.06 g/cm3(Predicted)
- Boiling Point: 449.0±38.0 °C(Predicted)
- pka: -2.00±0.22(Predicted)
methyl 3-(2-chloropyrimidin-5-yl)benzoate Related Literature
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Bruce Parkinson Energy Environ. Sci., 2010,3, 509-511
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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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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