Name: 1-Boc-6-benzyloxyindole
SKU: 933474-39-6

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Basic Information

Molecular Structure:
CAS No.:	933474-39-6
Name:	1-Boc-6-benzyloxyindole
Article Data:	7

Formula:	C₂₀H₂₁NO₃
Molecular Weight:	323.392
Synonyms:	tert-butyl 6-(benzyloxy)-1H-indole-1-carboxylate;1H-indole-1-carboxylic acid, 6-(phenylmethoxy)-, 1,1-dimethylethyl ester;6-(Benzyloxy)-1H-indole, N-BOC protected;
Density:	1.1 g/cm³
Boiling Point:	460.9 °C at 760 mmHg
Flash Point:	232.5 °C
Hazard Symbols:	Xi
PSA:	40.46000
LogP:	5.00350

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Specification

The 1-Boc-6-benzyloxyindole, with the cas registry number 933474-39-6, has the systematic name of tert-butyl 6-(benzyloxy)-1H-indole-1-carboxylate. It belongs to the categories of Blocks and Indoles Oxindoles. And the molecular formula of the chemical is C₂₀H₂₁NO₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.43; (4)ACD/LogD (pH 7.4): 5.43; (5)ACD/BCF (pH 5.5): 7925.97; (6)ACD/BCF (pH 7.4): 7925.97; (7)ACD/KOC (pH 5.5): 21504.65; (8)ACD/KOC (pH 7.4): 21504.65; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 40.46 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 94.63 cm³; (15)Molar Volume: 292.7 cm³; (16)Polarizability: 37.51×10^-24cm³; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.1 g/cm³; (19)Flash Point: 232.5 °C; (20)Enthalpy of Vaporization: 72.16 kJ/mol; (21)Boiling Point: 460.9 °C at 760 mmHg; (22)Vapour Pressure: 1.12E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n3c2cc(OCc1ccccc1)ccc2cc3
(2)InChI: InChI=1/C20H21NO3/c1-20(2,3)24-19(22)21-12-11-16-9-10-17(13-18(16)21)23-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
(3)InChIKey: SRPBCFXYURDQFS-UHFFFAOYAV