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CAS No.: | 126674-93-9 |
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Name: | 4,6-DIFLUOROINDOLINE-2,3-DIONE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H3F2NO2 |
Molecular Weight: | 183.114 |
Synonyms: | 4,6-Difluoro-2,3-dioxoindoline;4,6-Difluoroisatin; |
Density: | 1.579 g/cm3 |
PSA: | 46.17000 |
LogP: | 1.23760 |
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The 4,6-Difluoroisatin is an organic compound with the formula C8H3F2NO2. The IUPAC name of this chemical is 4,6-difluoro-1H-indole-2,3-dione. With the CAS registry number 126674-93-9, it is also named as 1H-indole-2,3-dione, 4,6-difluoro-. The product's categories are Indoles and Derivatives; Boronic Acid; Heterocyclic Compounds. In addition, the molecular weight is 183.11.
The other characteristics of 4,6-Difluoroisatin can be summarized as: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 167; (8)ACD/KOC (pH 7.4): 108; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.17 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 37.412 cm3; (15)Molar Volume: 115.972 cm3; (16)Polarizability: 14.831×10-24 cm3; (17)Surface Tension: 48.306 dyne/cm; (18)Tautomer Count: 6; (19)Exact Mass: 183.013185; (20)MonoIsotopic Mass: 183.013185; (21)Topological Polar Surface Area: 46.2; (22)Heavy Atom Count: 13; (23)Complexity: 269.
People can use the following data to convert to the molecule structure.
1. SMILES:c1c(cc(c2c1NC(=O)C2=O)F)F
2. InChI:InChI=1/C8H3F2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13)
3. InChIKey:YIVXDNUTNIKQMY-UHFFFAOYAP
4. Std. InChI:InChI=1S/C8H3F2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13)
5. Std. InChIKey:YIVXDNUTNIKQMY-UHFFFAOYSA-N