Cas no 360065-37-8 (Benzoic acid,3-amino-2,4,5-trifluoro-6-methyl-)
360065-37-8 structure
Product Name:Benzoic acid,3-amino-2,4,5-trifluoro-6-methyl-
CAS No:360065-37-8
MF:C8H6F3NO2
MW:205.133952617645
CID:303290
Update Time:2024-01-27
Benzoic acid,3-amino-2,4,5-trifluoro-6-methyl- Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,3-amino-2,4,5-trifluoro-6-methyl-
- Benzoic acid, 3-amino-2,4,5-trifluoro-6-methyl- (9CI)
- Benzoic acid, 3-amino-2,4,5-trifluoro-6-methyl-
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- Inchi： 1S/C8H6F3NO2/c1-2-3(8(13)14)5(10)7(12)6(11)4(2)9/h12H2,1H3,(H,13,14)
- InChI Key： AKZAKFKAYAPIKL-UHFFFAOYSA-N
- SMILES： C(O)(=O)C1=C(C)C(F)=C(F)C(N)=C1F
Computed Properties
- Exact Mass: 205.03508
- Monoisotopic Mass: 205.035
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 239
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 63.3A^2
Experimental Properties
- PSA: 63.32
Benzoic acid,3-amino-2,4,5-trifluoro-6-methyl- Related Literature
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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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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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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