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4-Benzyloxyindole-3-carboxaldehyde

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Name

4-Benzyloxyindole-3-carboxaldehyde

EINECS -0
CAS No. 7042-71-9 Density 1.267 g/cm3
PSA 42.09000 LogP 3.55940
Solubility N/A Melting Point 167 °C (dec.)
Formula C16H13NO2 Boiling Point 474.156 °C at 760 mmHg
Molecular Weight 251.285 Flash Point 240.561 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes 22
Molecular Structure Molecular Structure of 7042-71-9 (4-Benzyloxyindole-3-carboxaldehyde) Hazard Symbols IrritantXi
Synonyms

Indole-3-carboxaldehyde,4-(benzyloxy)- (7CI,8CI);

Article Data 5

4-Benzyloxyindole-3-carboxaldehyde Specification

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 %.

4-Benzyloxyindole-3-carboxaldehyde  can be prepared by 4-benzyloxy-indole with N,N-dimethyl-formamide.

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 %.

4-Benzyloxyindole-3-carboxaldehyde can produce 4-hydroxy-3-indolecarbaldehyde.

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

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