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| CAS No.: | 10242-01-0 |
|---|---|
| Name: | 5-Methoxy-3-indolecarboxylic acid |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C10H9NO3 |
| Molecular Weight: | 191.186 |
| Synonyms: | 5-Methoxy-3-carboxyindole;Indole-3-carboxylicacid, 5-methoxy- (6CI,8CI);Indolo-3-carboxylic acid, 5-methoxy- (7CI);5-Methoxyindole-3-carboxylic acid;NSC 88877;5-methoxy-1H-indole-3-carboxylic acid;1H-Indole-3-carboxylic acid, 5-methoxy-;5-Methoxyindole-3-carboxylic acid;5-methoxy-1H-indole-3-carboxylic acid; |
| EINECS: | 224-487-6 |
| Density: | 1.381 g/cm3 |
| Melting Point: | 172-175 °C |
| Boiling Point: | 447.6 °C at 760 mmHg |
| Flash Point: | 224.5 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 62.32000 |
| LogP: | 1.87470 |
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Specification
The 5-Methoxyindole-3-carboxylic acid, with the CAS registry number 10242-01-0, has the systematic name of 5-methoxy-1H-indole-3-carboxylic acid. And the molecular formula of this chemical is C10H9NO3. It is a kind of irritant chemcial, and belongs to the product categories of Indoline & Oxindole.
The physical properties of 5-Methoxyindole-3-carboxylic acid are as following: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.09; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 40.46 Å2; (12)Index of Refraction: 1.677; (13)Molar Refractivity: 52.13 cm3; (14)Molar Volume: 138.4 cm3; (15)Polarizability: 20.66×10-24cm3; (16)Surface Tension: 62.7 dyne/cm; (17)Density: 1.381 g/cm3; (18)Flash Point: 224.5 °C; (19)Enthalpy of Vaporization: 74.4 kJ/mol; (20)Boiling Point: 447.6 °C at 760 mmHg; (21)Vapour Pressure: 8.54E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2c1cc(OC)ccc1nc2
(2)InChI: InChI=1/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)
(3)InChIKey: RVVSEZGJCOAUED-UHFFFAOYAJ