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| CAS No.: | 40990-52-1 |
|---|---|
| Name: | 4-Hydroxy-6-indolecarboxylic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H7NO3 |
| Molecular Weight: | 177.16 |
| Synonyms: | 1H-Indole-6-carboxylic acid, 4-hydroxy-; |
| Density: | 1.57 g/cm3 |
| Boiling Point: | 517.61 °C at 760 mmHg |
| Flash Point: | 266.841 °C |
| PSA: | 73.32000 |
| LogP: | 1.57170 |
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Specification
The 4-Hydroxy-6-indolecarboxylic acid, with the CAS registry number of 40990-52-1, is also known as 1H-Indole-6-carboxylic acid, 4-hydroxy-. Its molecular formula is C9H7NO3 and molecular weight is 177.16. What's more, its systematic name is 4-Hydroxy-1H-indole-6-carboxylic acid.
Physical properties about the 4-Hydroxy-6-indolecarboxylic acid are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 73.32 Å2; (12)Index of Refraction: 1.78; (13)Molar Refractivity: 47.34 cm3; (14)Molar Volume: 112.831 cm3; (15)Surface Tension: 90.336 dyne/cm; (16)Density: 1.57 g/cm3; (17)Flash Point: 266.841 °C; (18)Enthalpy of Vaporization: 83.167 kJ/mol; (19)Boiling Point: 517.61 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c2cc1nccc1c(O)c2
(2) InChI: InChI=1/C9H7NO3/c11-8-4-5(9(12)13)3-7-6(8)1-2-10-7/h1-4,10-11H,(H,12,13)
(3) InChIKey: TXZOAKBAZXCPGT-UHFFFAOYAV