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174274-85-2

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Basic Information
CAS No.: 174274-85-2
Name: 2-tert-butyl-5-nitro-1H-indole
Article Data: 2
Molecular Structure:
Molecular Structure of 174274-85-2 (2-tert-butyl-5-nitro-1H-indole)
Formula: C12H14N2O2
Molecular Weight: 218.25
Synonyms: 2-tert-butyl-5-nitro-1H-indole;2-tert-Butyl-5-nitroindole;1H-Indole, 2-(1,1-diMethylethyl)-5-nitro-
Density: 1.21 g/cm3
Boiling Point: 377.034 °C at 760 mmHg
Flash Point: 181.824 °C
PSA: 61.61000
LogP: 3.89680
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Specification

The CAS register number of 2-tert-Butyl-5-nitroindole is 174274-85-2.The systematic name about this chemical is 2-tert-butyl-5-nitro-1H-indole. The molecular formula about this chemical is C12H14N2O2 and the molecular weight is 218.25.

Physical properties about 2-tert-Butyl-5-nitroindole are: (1)ACD/LogP: 4.72; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 950; (5)ACD/BCF (pH 7.4): 950; (6)ACD/KOC (pH 5.5): 4711; (7)ACD/KOC (pH 7.4): 4711; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 61.61Å2; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 63.461 cm3; (14)Molar Volume: 180.401 cm3; (15)Polarizability: 25.158x10-24cm3; (16)Surface Tension: 47.754 dyne/cm; (17)Enthalpy of Vaporization: 60.025 kJ/mol; (18)Boiling Point: 377.034 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc2c(cc1)nc(c2)C(C)(C)C
(2)InChI: InChI=1/C12H14N2O2/c1-12(2,3)11-7-8-6-9(14(15)16)4-5-10(8)13-11/h4-7,13H,1-3H3
(3)InChIKey: KWEGNNIENUBTCE-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C12H14N2O2/c1-12(2,3)11-7-8-6-9(14(15)16)4-5-10(8)13-11/h4-7,13H,1-3H3
(5)Std. InChIKey: KWEGNNIENUBTCE-UHFFFAOYSA-N