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CAS No.: | 1912-47-6 |
---|---|
Name: | 5-METHYLINDOLE-3-ACETIC ACID |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C11H11NO2 |
Molecular Weight: | 189.214 |
Synonyms: | 2-(5-Methyl-1H-indol-3-yl)acetic acid;5-Methyl-3-indoleacetic acid;(5-Methyl-1H-indol-3-yl)acetic acid; |
Density: | 1.299 g/cm3 |
Melting Point: | 151 °C |
Boiling Point: | 420.8 °C at 760 mmHg |
Flash Point: | 208.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | R36/37/38 |
PSA: | 53.09000 |
LogP: | 2.10340 |
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The 1H-Indole-3-aceticacid, 5-methyl-, with the CAS registry number 1912-47-6, is also known as 2-(5-Methyl-1H-indol-3-yl)acetic acid. It belongs to the product categories of Indoles and derivatives; Pharmacetical. This chemical's molecular formula is C11H11NO2 and molecular weight is 189.21. What's more, its systematic name is (5-methyl-1H-indol-3-yl)acetic acid.
Physical properties of 1H-Indole-3-aceticacid, 5-methyl- are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/BCF (pH 5.5): 3.23; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 50.99; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 31.23 Å2; (12)Index of Refraction: 1.671; (13)Molar Refractivity: 54.46 cm3; (14)Molar Volume: 145.5 cm3; (15)Polarizability: 21.59×10-24cm3; (16)Surface Tension: 60.9 dyne/cm; (17)Density: 1.299 g/cm3; (18)Flash Point: 208.3 °C; (19)Enthalpy of Vaporization: 71.13 kJ/mol; (20)Boiling Point: 420.8 °C at 760 mmHg; (21)Vapour Pressure: 7.83E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc2c1cc(ccc1nc2)C
(2)Std. InChI: InChI=1S/C11H11NO2/c1-7-2-3-10-9(4-7)8(6-12-10)5-11(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)
(3)Std. InChIKey: VYFDKXJAORBSAW-UHFFFAOYSA-N