-
Name
7-NITROISATIN
- EINECS
- CAS No. 112656-95-8
- Article Data8
- CAS DataBase
- Density 1.609 g/cm3
- Solubility
- Melting Point 240 °C
- Formula C8H4N2O4
- Boiling Point
- Molecular Weight 192.131
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Isatin,7-nitro- (6CI);7-Nitro-1H-indole-2,3-dione;
- PSA 91.99000
- LogP 1.39080
7-Nitroisatin Specification
The 1H-Indole-2, 3-dione, 7-nitro-, with the CAS registry number of 112656-95-8, is also known as 7-Nitroisatin. This chemical's molecular formula is C8H4N2O4 and molecular weight is 192.13. What's more, its systematic name is 7-Nitro-1H-indole-2, 3-dione.
Physical properties about 1H-Indole-2, 3-dione, 7-nitro- are: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.42; (6)ACD/BCF (pH 7.4): 1.93; (7)ACD/KOC (pH 5.5): 65.5; (8)ACD/KOC (pH 7.4): 52.23; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 83.2 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 43.97 cm3; (15)Molar Volume: 119.3 cm3; (16)Surface Tension: 72.2 dyne/cm; (17)Density: 1.609 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cccc2c1NC(=O)C2=O
(2) InChI: InChI=1/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)9-8(7)12/h1-3H,(H,9,11,12)
(3) InChIKey: GVZRFFXBGZSJTH-UHFFFAOYAC
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