4-Benzyloxyindole-3-carboxaldehyde

The 4-Benzyloxyindole-3-carboxaldehyde, with the CAS registry number 7042-71-9, is also known as 1H-Indole-3-carboxaldehyde, 4-(phenylmethoxy)-. It belongs to the product category of Indoline & Oxindole. This chemical's molecular formula is C₁₆H₁₃NO₂ and molecular weight is 251.28. What's more, its IUPAC name is called 4-Phenylmethoxy-1H-indole-3-carbaldehyde.

Physical properties about 4-Benzyloxyindole-3-carboxaldehyde are: (1)ACD/LogP: 2.969; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106.24; (6)ACD/BCF (pH 7.4): 106.24; (7)ACD/KOC (pH 5.5): 981.79; (8)ACD/KOC (pH 7.4): 981.79; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 42.09 Å²; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 76.447 cm³; (15)Molar Volume: 198.242 cm³; (16)Polarizability: 30.306×10^-24 cm³; (17)Surface Tension: 56.95 dyne/cm; (18)Density: 1.268 g/cm³; (19)Flash Point: 240.561 °C; (20)Enthalpy of Vaporization: 73.743 kJ/mol; (21)Boiling Point: 474.156 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 4-Benzyloxyindole-3-carboxaldehyde: this chemical can be prepared by 4-benzyloxy-indole with N,N-dimethyl-formamide. This reaction needs reagent POCl₃ at temperature of 31 °C. The reaction time is 2 hours. The yield is 55.7 %.

Uses of 4-Benzyloxyindole-3-carboxaldehyde: it is used to produce other chemicals. For example, it can produce 4-hydroxy-3-indolecarbaldehyde. The reaction occurs with reagent H₂ and solvent methanol at temperature of 20 °C. The reaction time is 1 hour. The yield is 76 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. The gas can not be breathed. Therefore, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc3c2c(cccc2OCc1ccccc1)nc3
(2) InChI: InChI=1S/C16H13NO2/c18-10-13-9-17-14-7-4-8-15(16(13)14)19-11-12-5-2-1-3-6-12/h1-10,17H,11H2
(3) InChIKey: WURDDLFAUSUSLT-UHFFFAOYSA-N