Cas no 1239964-19-2 (Benzoic acid, 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester)
1239964-19-2 structure
Product Name:Benzoic acid, 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
CAS No:1239964-19-2
MF:C16H22BFO4
MW:308.152888774872
CID:2146529
Update Time:2023-11-19
Benzoic acid, 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
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- ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- CID 66740013
- Benzoic acid, 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
-
- Inchi： 1S/C16H22BFO4/c1-7-20-14(19)11-8-12(10(2)13(18)9-11)17-21-15(3,4)16(5,6)22-17/h8-9H,7H2,1-6H3
- InChI Key： ZZTFGLMUBCCWMC-UHFFFAOYSA-N
- SMILES： FC1=CC(C(=O)OCC)=CC(B2OC(C)(C)C(C)(C)O2)=C1C
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 22
- Rotatable Bond Count: 4
- Complexity: 410
- Topological Polar Surface Area: 44.8
Experimental Properties
- Density: 1.11±0.1 g/cm3(Predicted)
- Boiling Point: 404.7±45.0 °C(Predicted)
Benzoic acid, 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester Related Literature
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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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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