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| CAS No.: | 81779-27-3 |
|---|---|
| Name: | 4-HYDROXY-1H-INDOLE-3-CARBALDEHYDE |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C9H7NO2 |
| Molecular Weight: | 161.16 |
| Synonyms: | 4-Hydroxy-3-indolecarbaldehyde;4-Hydroxy-3-indolecarboxaldehyde;4-hydroxy-1H-indole-3-carbaldehyde;1H-indole-3-carboxaldehyde, 4-hydroxy-;4-Hydroxy-1H-indole-3-carbaldehyde; |
| Density: | 1.439 g/cm3 |
| Melting Point: | 198-200 °C |
| Boiling Point: | 426.28 °C at 760 mmHg |
| Flash Point: | 211.607 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 53.09000 |
| LogP: | 1.68600 |
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Specification
The 1H-Indole-3-carboxaldehyde,4-hydroxy-, with the CAS registry number 81779-27-3, has the systematic name and IUPAC name of 4-hydroxy-1H-indole-3-carbaldehyde. And the molecular formula of the chemical is C9H7NO2.
The characteristics of 1H-Indole-3-carboxaldehyde,4-hydroxy- are as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 78; (8)ACD/KOC (pH 7.4): 77; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.09 Å2; (13)Index of Refraction: 1.784; (14)Molar Refractivity: 47.163 cm3; (15)Molar Volume: 111.967 cm3; (16)Polarizability: 18.697×10-24cm3; (17)Surface Tension: 76.173 dyne/cm; (18)Density: 1.439 g/cm3; (19)Flash Point: 211.607 °C; (20)Enthalpy of Vaporization: 70.742 kJ/mol; (21)Boiling Point: 426.28 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc2c1c(cccc1O)nc2
(2)InChI: InChI=1/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H
(3)InChIKey: QLBZIZLLMNWTHG-UHFFFAOYAG