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Cas Database |
| Name |
1H-Indole-1-carboxylicacid, 5-nitro-, 1,1-dimethylethyl ester |
EINECS | N/A |
| CAS No. | 166104-19-4 | Density | 1.263 g/cm3 |
| PSA | 77.05000 | LogP | 3.85590 |
| Solubility | N/A | Melting Point |
115℃ |
| Formula | C13H14N2O4 | Boiling Point | 395.281 °C at 760 mmHg |
| Molecular Weight | 262.265 | Flash Point | 192.859 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | 22 | |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
5-Nitroindole-1-carboxylicacid tert-butyl ester;tert-Butyl5-nitro-1H-indole-1-carboxylate;tert-Butyl5-nitroindole-1-carboxylate; |
Article Data | 16 |
1H-Indole-1-carboxylicacid, 5-nitro-, 1,1-dimethylethyl ester Specification
The CAS registry number of 1H-Indole-1-carboxylicacid, 5-nitro-, 1,1-dimethylethyl ester is 166104-19-4. This chemical is also named as 5-Nitro-indole-1-carboxylic acid tert-butyl ester. In addition, its molecular formula is C13H14N2O4 and molecular weight is 262.2613. Its systematic name is called tert-butyl 5-nitro-1H-indole-1-carboxylate.
Physical properties about 1H-Indole-1-carboxylicacid, 5-nitro-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Index of Refraction: 1.581; (7)Molar Refractivity: 69.192 cm3; (8)Molar Volume: 207.594 cm3; (9)Surface Tension: 46.959 dyne/cm; (10)Density: 1.263 g/cm3; (11)Flash Point: 192.859 °C; (12)Enthalpy of Vaporization: 64.542 kJ/mol; (13)Boiling Point: 395.281 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc2c(cc1)n(cc2)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C13H14N2O4/c1-13(2,3)19-12(16)14-7-6-9-8-10(15(17)18)4-5-11(9)14/h4-8H,1-3H3
(3)InChIKey: GSHXPDVMVVLYLH-UHFFFAOYAF
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