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CAS No.: | 1196-70-9 |
---|---|
Name: | Indole-6-carboxaldehyde |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C9H7NO |
Molecular Weight: | 145.161 |
Synonyms: | 1H-Indole-6-carbaldehyde;6-Formylindole; |
Density: | 1.278 g/cm3 |
Melting Point: | 127-131 °C |
Boiling Point: | 339.071 °C at 760 mmHg |
Flash Point: | 166.84 °C |
Appearance: | yellowish to red crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36-43 |
Safety: | 26-36/37/39 |
PSA: | 32.86000 |
LogP: | 1.98040 |
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The Indole-6-carboxaldehyde, with the CAS registry number 1196-70-9, is also known as 1H-Indole-6-carboxaldehyde. It belongs to the product categories of Aldehyde; Nitrogen Cyclic Compounds; Aldehydes; Blocks; Indoles Oxindoles; Indoles and Derivatives; Indole; Indoles; Building Blocks; Indole Derivatives. This chemical's molecular formula is C9H7NO and molecular weight is 145.16. What's more, both its IUPAC name and systematic name are the same which is called 1H-Indole-6-carbaldehyde. It should be stored in a cool, dry and well-ventilated place.
Physical properties about Indole-6-carboxaldehyde are: (1)ACD/LogP: 1.564; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.56; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 9.09; (6)ACD/BCF (pH 7.4): 9.09; (7)ACD/KOC (pH 5.5): 169.00; (8)ACD/KOC (pH 7.4): 169.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.86 Å2; (13)Index of Refraction: 1.729; (14)Molar Refractivity: 45.281 cm3; (15)Molar Volume: 113.538 cm3; (16)Polarizability: 17.951×10-24cm3; (17)Surface Tension: 59.83 dyne/cm; (18)Density: 1.279 g/cm3; (19)Flash Point: 166.84 °C; (20)Enthalpy of Vaporization: 58.249 kJ/mol; (21)Boiling Point: 339.071 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of Indole-6-carboxaldehyde: this chemical can be prepared by 6-(Hydroxymethyl)-indol. This reaction needs reagent MnO2 and solvent CH2Cl2 at temperature of 17 °C. The reaction time is 89 hours. The yield is 70.3 %.
Uses of Indole-6-carboxaldehyde: it is used to produce other chemicals. For example, it can react with propan-2-one to get 4-(Indol-6-yl)-3-buten-2-one. The reaction occurs with reagent NaOH at temperature of 7.5 °C for 14.5 hours. The yield is 95.7 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1ccc2c(c1)ncc2
(2) InChI: InChI=1S/C9H7NO/c11-6-7-1-2-8-3-4-10-9(8)5-7/h1-6,10H
(3) InChIKey: VSPBWOAEHQDXRD-UHFFFAOYSA-N