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Basic Information
CAS No.: 69622-41-9
Name: 2-(TERT-BUTYL)-5-METHYL-1H-INDOLE
Molecular Structure:
Molecular Structure of 69622-41-9 (2-(TERT-BUTYL)-5-METHYL-1H-INDOLE)
Formula: C13H17N
Molecular Weight: 187.285
Synonyms: Indole,2-tert-butyl-5-methyl- (6CI,7CI);
Density: 1.013 g/cm3
Melting Point: 104-106°C
Boiling Point: 312.3 °C at 760 mmHg
Flash Point: 130.8 °C
Hazard Symbols: IrritantXi
PSA: 15.79000
LogP: 3.77380
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Specification

This chemical is called 1H-Indole,2-(1,1-dimethylethyl)-5-methyl-, and its systematic name is 2-tert-Butyl-5-methyl-1H-indole. With the molecular formula of C13H17N, its molecular weight is 187.28. The CAS registry number of this chemical is 69622-41-9.

Other characteristics of the 1H-Indole,2-(1,1-dimethylethyl)-5-methyl- can be summarised as followings: (1)ACD/LogP: 4.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.29; (4)ACD/LogD (pH 7.4): 4.29; (5)ACD/BCF (pH 5.5): 1073.48; (6)ACD/BCF (pH 7.4): 1074.08; (7)ACD/KOC (pH 5.5): 5140.12; (8)ACD/KOC (pH 7.4): 5142.99; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 4.93 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 61.74 cm3; (15)Molar Volume: 184.8 cm3; (16)Polarizability: 24.47×10-24cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.013 g/cm3; (19)Flash Point: 130.8 °C; (20)Enthalpy of Vaporization: 53.12 kJ/mol; (21)Boiling Point: 312.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000981 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: c1c(ccc2c1cc(n2)C(C)(C)C)C
2.InChI: InChI=1/C13H17N/c1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4/h5-8,14H,1-4H3
3.InChIKey: YFVKHVKAHXPBKH-UHFFFAOYAA