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| CAS No.: | 4790-19-6 |
|---|---|
| Name: | 5,6-DIBENZYLOXYINDOLE |
| Molecular Structure: | |
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| Formula: | C22H19NO2 |
| Molecular Weight: | 329.398 |
| Synonyms: | Indole,5,6-bis(benzyloxy)- (6CI,7CI,8CI);5,6-Bis(benzyloxy)indole;5,6-Dibenzyloxyindole;NSC 83220; |
| Density: | 1.214 g/cm3 |
| Melting Point: | 114-115℃ |
| Boiling Point: | 525.1 °C at 760 mmHg |
| Flash Point: | 185.3 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 37/38-41 |
| Safety: | 26-39 |
| PSA: | 34.25000 |
| LogP: | 5.32590 |
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Specification
The 1H-Indole,5,6-bis(phenylmethoxy)-, with the CAS registry number 4790-19-6, is also known as 1H-Indole, 5,6-bis(phenylmethoxy)- (9CI). It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Indoles. This chemical's molecular formula is C22H19NO2 and molecular weight is 329.39176. Its IUPAC name is called 5,6-bis(phenylmethoxy)-1H-indole.
Physical properties of 1H-Indole,5,6-bis(phenylmethoxy)-: (1)ACD/LogP: 5.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.13; (4)ACD/LogD (pH 7.4): 5.13; (5)ACD/BCF (pH 5.5): 4666.49; (6)ACD/BCF (pH 7.4): 4666.49; (7)ACD/KOC (pH 5.5): 14718.27; (8)ACD/KOC (pH 7.4): 14718.27; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.665; (13)Molar Refractivity: 100.86 cm3; (14)Molar Volume: 271.2 cm3; (15)Surface Tension: 51.9 dyne/cm; (16)Density: 1.214 g/cm3; (17)Flash Point: 185.3 °C; (18)Enthalpy of Vaporization: 76.91 kJ/mol; (19)Boiling Point: 525.1 °C at 760 mmHg; (20)Vapour Pressure: 1.36E-10 mmHg at 25°C.
Preparation of 1H-Indole,5,6-bis(phenylmethoxy)-: this chemical can be prepared by (E)-4,5-bis-benzyloxy-2,b-dinitro-styrene. This reaction will need reagents Na2S2O4, ZnSO4, phosphate buffer (pH 4) and solvent ethanol. The reaction time is 3 hours with reaction temperature of 50 °C. The yield is about 90%.
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Uses of 1H-Indole,5,6-bis(phenylmethoxy)-: it can be used to produce 5,6-bis-benzyloxy-1-methyl-1H-indole at temperature of 60 °C. This reaction will need reagentS 50percent aq. NaOH, tetra-n-butylammonium hydrogen sulfate and solvent toluene. The yield is about 87%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)COC2=C(C=C3C(=C2)C=CN3)OCC4=CC=CC=C4
(2)InChI: InChI=1S/C22H19NO2/c1-3-7-17(8-4-1)15-24-21-13-19-11-12-23-20(19)14-22(21)25-16-18-9-5-2-6-10-18/h1-14,23H,15-16H2
(3)InChIKey: JEUGWNYIRZKHDS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 178mg/kg (178mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00807, |