Cas no 146948-50-7 (Benzoic acid,4,6-diamino-3-fluoro-2-methyl-, methyl ester)
146948-50-7 structure
Product Name:Benzoic acid,4,6-diamino-3-fluoro-2-methyl-, methyl ester
CAS No:146948-50-7
MF:C9H11FN2O2
MW:198.194245576859
CID:100959
Update Time:2024-01-24
Benzoic acid,4,6-diamino-3-fluoro-2-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,4,6-diamino-3-fluoro-2-methyl-, methyl ester
- Benzoic acid, 4,6-diamino-3-fluoro-2-methyl-, methyl ester (9CI)
- Benzoic acid, 4,6-diamino-3-fluoro-2-methyl-, methyl ester
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- Inchi： 1S/C9H11FN2O2/c1-4-7(9(13)14-2)5(11)3-6(12)8(4)10/h3H,11-12H2,1-2H3
- InChI Key： IPUMWVWCCBNRRD-UHFFFAOYSA-N
- SMILES： C(OC)(=O)C1=C(N)C=C(N)C(F)=C1C
Computed Properties
- Exact Mass: 198.08053
- Monoisotopic Mass: 198.08
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 225
- 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: 78.3A^2
Experimental Properties
- Density: 1.300±0.06 g/cm3(Predicted)
- Boiling Point: 362.5±42.0 °C(Predicted)
- PSA: 78.34
- pka: 2.78±0.10(Predicted)
Benzoic acid,4,6-diamino-3-fluoro-2-methyl-, methyl ester Related Literature
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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