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CAS No.: | 165250-69-1 |
---|---|
Name: | 4-methyl-5-nitro-1H-indole |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C9H8N2O2 |
Molecular Weight: | 176.175 |
Synonyms: | 4-Methyl-5-nitro-1H-indole; |
Density: | 1.355 g/cm3 |
Boiling Point: | 359.882 °C at 760 mmHg |
Flash Point: | 171.451 °C |
PSA: | 61.61000 |
LogP: | 2.90770 |
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This chemical is called 1H-Indole, 4-methyl-5-nitro-, and its systematic name is 4-methyl-5-nitro-1H-indole. With the molecular formula of C9H8N2O2, its molecular weight is 176.17. The CAS registry number of this chemical is 165250-69-1.
Other characteristics of the 1H-Indole, 4-methyl-5-nitro- can be summarised as followings: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111; (6)ACD/BCF (pH 7.4): 111; (7)ACD/KOC (pH 5.5): 1011; (8)ACD/KOC (pH 7.4): 1011; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 61.61 Å2; (13)Index of Refraction: 1.694; (14)Molar Refractivity: 49.899 cm3; (15)Molar Volume: 129.988 cm3; (16)Polarizability: 19.782×10-24cm3; (17)Surface Tension: 61.379 dyne/cm; (18)Density: 1.355 g/cm3; (19)Flash Point: 171.451 °C; (20)Enthalpy of Vaporization: 58.168 kJ/mol; (21)Boiling Point: 359.882 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1ccc2nccc2c1C
2.InChI: InChI=1/C9H8N2O2/c1-6-7-4-5-10-8(7)2-3-9(6)11(12)13/h2-5,10H,1H3
3.InChIKey: XRJNLFAXLSBIDS-UHFFFAOYAZ