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| CAS No.: | 1892-21-3 |
|---|---|
| Name: | 2-(5-hydroxy-1H-indol-3-yl)acetaldehyde |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H9NO2 |
| Molecular Weight: | 175.18 |
| Synonyms: | Indole-3-acetaldehyde,5-hydroxy- (6CI,7CI,8CI);5-Hydroxyindole-3-acetaldehyde;5-Hydroxytryptaldehyde; |
| Density: | 1.343 g/cm3 |
| Boiling Point: | 431.998 °C at 760 mmHg |
| Flash Point: | 215.065 °C |
| PSA: | 53.09000 |
| LogP: | 1.61490 |
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Specification
The 1H-Indole-3-acetaldehyde,5-hydroxy-, with the CAS registry number 1892-21-3, is also known as (5-Hydroxy-1H-indol-3-yl)acetaldehyde. This chemical's molecular formula is C10H9NO2 and molecular weight is 175.18. What's more, its IUPAC name is called 2-(5-Hydroxy-1H-indol-3-yl)acetaldehyde.
Physical properties about 1H-Indole-3-acetaldehyde,5-hydroxy- are: (1)ACD/LogP: 0.961; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): 0.96; (5)ACD/BCF (pH 5.5): 3.16; (6)ACD/BCF (pH 7.4): 3.16; (7)ACD/KOC (pH 5.5): 79.34; (8)ACD/KOC (pH 7.4): 79.17; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.09 Å2; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 50.146 cm3; (15)Molar Volume: 130.437 cm3; (16)Polarizability: 19.88×10-24cm3; (17)Surface Tension: 65.588 dyne/cm; (18)Density: 1.343 g/cm3; (19)Flash Point: 215.065 °C; (20)Enthalpy of Vaporization: 71.428 kJ/mol; (21)Boiling Point: 431.998 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=CCc2c1cc(O)ccc1nc2
(2) InChI: InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2
(3) InChIKey: OBFAPCIUSYHFIE-UHFFFAOYSA-N