Cas no 208166-53-4 ( )
structure
Product Name:
CAS No:208166-53-4
MF:C9H9F2NO2
MW:201.1700694561
CID:870404
Update Time:2026-04-29
Chemical and Physical Properties
Names and Identifiers
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- methyl 4-amino-2,5-difluoro-3-methylbenzoate
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- Inchi： InChI=1S/C9H9F2NO2/c1-4-7(11)5(9(13)14-2)3-6(10)8(4)12/h3H,12H2,1-2H3
- InChI Key： ULQBGJHILVTTST-UHFFFAOYSA-N
- SMILES： CC1=C(C(=CC(=C1N)F)C(=O)OC)F
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
Related Literature
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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