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86704-55-4

Basic Information
CAS No.: 86704-55-4
Name: (2-METHYL-INDOL-1-YL)-ACETIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 86704-55-4 ((2-METHYL-INDOL-1-YL)-ACETIC ACID)
Formula: C11H11NO2
Molecular Weight: 189.214
Synonyms: (2-Methyl-1H-indol-1-yl)acetic acid;
EINECS: 604-604-1
Density: 1.2 g/cm3
Boiling Point: 395.8 °C at 760 mmHg
Flash Point: 193.2 °C
Hazard Symbols: IrritantXi
PSA: 42.23000
LogP: 2.03430
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Specification

The 1H-Indole-1-aceticacid, 2-methyl-, with the CAS registry number of 86704-55-4, is also known as (2-Methyl-1H-indol-1-yl)acetic acid. This chemical's molecular formula is C11H11NO2 and molecular weight is 189.21. What's more, its IUPAC name is 2-(2-Methylindol-1-yl)acetate.

Physical properties about 1H-Indole-1-aceticacid, 2-methyl- are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): -0.61; (5)ACD/BCF (pH 5.5): 2.39; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.66; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 53.61 cm3; (15)Molar Volume: 157.1 cm3; (16)Polarizability: 21.25×10-24 cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 193.2 °C; (20)Enthalpy of Vaporization: 68.14 kJ/mol; (21)Boiling Point: 395.8 °C at 760 mmHg; (22)Vapour Pressure: 5.62E-07 mmHg at 25°C.

Uses: it can react with Indan-1, 2, 3-trione hydrate to give [3-(2-Hydroxy-1, 3-dioxo-indan-2-yl)-2-methyl-indol-1-yl]-acetic acid. This reaction will need solvent Diethyl ether and H2O. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)Cn2c1ccccc1cc2C
(2) InChI: InChI=1/C11H11NO2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)
(3) InChIKey: MGICLRNAZXDKAT-UHFFFAOYAQ