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| CAS No.: | 169037-23-4 |
|---|---|
| Name: | 5-(TRIFLUOROMETHOXY)ISATIN |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C9H4F3NO3 |
| Molecular Weight: | 231.131 |
| Synonyms: | 5-(Trifluoromethoxy)indoline-2,3-dione;5-Trifluoromethoxy-1H-indole-2,3-dione;5-Trifluoromethoxyisatin; |
| EINECS: | 1592732-453-0 |
| Density: | 1.562 g/cm3 |
| Melting Point: | 170-172 °C(lit.) |
| Solubility: | Insoluble in water. |
| Hazard Symbols: |
 Xi
|
| Safety: | 24/25 |
| PSA: | 55.40000 |
| LogP: | 1.85800 |
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Specification
This chemical is called 5-(Trifluoromethoxy)-1H-indole-2,3-dione, and it can also be named as 3-(Trifluoromethoxy)cinnamic acid. With the molecular formula C9H4F3NO3, its molecular weight is 231.13. The CAS registry number of this chemical is 169037-23-4, and its product categories are blocks; IndolesOxindoles; Indane/Indanone and Derivatives; Fused Ring Systems; Building Blocks; Heterocyclic Building Blocks; Indoles. This chemical is irritant, and it should be kept cold.
Other characteristics of the 5-(Trifluoromethoxy)-1H-indole-2,3-dione can be summarised as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.716; (4)ACD/LogD (pH 7.4): 2.683; (5)ACD/BCF (pH 5.5): 68.256; (6)ACD/BCF (pH 7.4): 63.188; (7)ACD/KOC (pH 5.5): 715.099; (8)ACD/KOC (pH 7.4): 661.998; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.4 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 44.56 cm3; (15)Molar Volume: 147.946 cm3; (16)Polarizability: 17.665×10-24cm3; (17)Surface Tension: 40.567 dyne/cm; (18)Density: 1.562 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1OC(F)(F)F)C(=O)C(=O)N2
(2)InChI: InChI=1/C9H4F3NO3/c10-9(11,12)16-4-1-2-6-5(3-4)7(14)8(15)13-6/h1-3H,(H,13,14,15)
(3)InChIKey: XHAJMVPMNOBILF-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)16-4-1-2-6-5(3-4)7(14)8(15)13-6/h1-3H,(H,13,14,15)
(5)Std. InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N