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| CAS No.: | 21005-45-8 |
|---|---|
| Name: | 1-Methyl-1H-indole-6-carbaldehyde |
| Molecular Structure: | |
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| Formula: | C10H9NO |
| Molecular Weight: | 159.18 |
| Synonyms: | 1-Methyl-1H-indole-6-carbaldehyde;1-Methylindole-6-carbaldehyde; |
| Density: | 1.1 g/cm3 |
| Melting Point: | 81 °C |
| Boiling Point: | 318.7 °C at 760 mmHg |
| Flash Point: | 146.5 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 41-52-36 |
| Safety: | 26-39 |
| PSA: | 22.00000 |
| LogP: | 1.99080 |
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Specification
The 1H-Indole-6-carboxaldehyde,1-methyl-, with the CAS registry number 21005-45-8, is also known as 1-Methyl-1H-indole-6-carbaldehyde. It belongs to the product categories of Aldehyde; Carbonyl Compounds; Heterocycles. This chemical's molecular formula is C10H9NO and molecular weight is 159.18. What's more, its IUPAC name is 1-methylindole-6-carbaldehyde.
Physical properties of 1H-Indole-6-carboxaldehyde,1-methyl- are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.23; (6)ACD/BCF (pH 7.4): 18.23; (7)ACD/KOC (pH 5.5): 278.06; (8)ACD/KOC (pH 7.4): 278.06; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 48.15 cm3; (15)Molar Volume: 143.6 cm3; (16)Polarizability: 19.08×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 146.5 °C; (20)Enthalpy of Vaporization: 56.02 kJ/mol; (21)Boiling Point: 318.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000356 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccc2ccn(C)c2c1
(2)Std. InChI: InChI=1S/C10H9NO/c1-11-5-4-9-3-2-8(7-12)6-10(9)11/h2-7H,1H3
(3)Std. InChIKey: QGAKKGIWURKKHV-UHFFFAOYSA-N