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CAS No.: | 3484-22-8 |
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Name: | 5-Nitro-2,3,3-trimethylindolenine |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C11H12N2O2 |
Molecular Weight: | 204.228 |
Synonyms: | 2,3,3-Trimethyl-5-nitro-3H-indole;2,3,3-Trimethyl-5-nitroindolenine;5-Nitro-2,3,3-trimethyl-3H-indole;5-Nitro-2,3,3-trimethylindole;NSC 131893; |
EINECS: | 1806241-263-5 |
Density: | 1.23 g/cm3 |
Melting Point: | 130-131 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 315.7ºC at 760 mmHg |
Flash Point: | 144.7 ºC |
Appearance: | Crystals or crystalline powder |
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The 3H-Indole,2,3,3-trimethyl-5-nitro-, with the CAS registry number 3484-22-8, is also known as 5-Nitro-2,3,3-trimethylindolenine. This chemical's molecular formula is C11H12N2O2 and molecular weight is 204.23. What's more, its systematic name is 2,3,3-Trimethyl-5-nitro-3H-indole. Its classification code is TSCA Flag P. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place.
Physical properties of 3H-Indole,2,3,3-trimethyl-5-nitro- are: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 1.5; (5)ACD/BCF (pH 5.5): 8.13; (6)ACD/BCF (pH 7.4): 8.17; (7)ACD/KOC (pH 5.5): 155.76; (8)ACD/KOC (pH 7.4): 156.48; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.18 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 56.83 cm3; (15)Molar Volume: 165.4 cm3; (16)Polarizability: 22.52×10-24 cm3; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 144.7 °C; (20)Enthalpy of Vaporization: 53.48 kJ/mol; (21)Boiling Point: 315.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000798 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC2=C(C1(C)C)C=C(C=C2)[N+](=O)[O-]
(2)InChI: InChI=1S/C11H12N2O2/c1-7-11(2,3)9-6-8(13(14)15)4-5-10(9)12-7/h4-6H,1-3H3
(3)InChIKey: DDORSJSRAREODY-UHFFFAOYSA-N