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| CAS No.: | 19017-52-8 |
|---|---|
| Name: | (5-CHLORO-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C11H10ClNO2 |
| Molecular Weight: | 223.659 |
| Synonyms: | Indole-3-aceticacid, 5-chloro-2-methyl- (7CI,8CI);2-(5-Chloro-2-methyl-1H-indol-3-yl)aceticacid;2-Methyl-5-chloroindole-3-acetic acid; |
| Density: | 1.419 g/cm3 |
| Melting Point: | 190 °C (decomp) |
| Boiling Point: | 448.4 °C at 760 mmHg |
| Flash Point: | 225 °C |
| PSA: | 53.09000 |
| LogP: | 2.75680 |
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Specification
The 1H-Indole-3-aceticacid, 5-chloro-2-methyl-, with the CAS registry number 19017-52-8, is also known as 2-Methyl-5-chloroindole-3-acetic acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C11H10ClNO2 and molecular weight is 223.66. What's more, its systematic name and its IUPAC name are the same which is called 2-(5-Chloro-2-methyl-1H-indol-3-yl)acetic acid.
Physical properties about 1H-Indole-3-aceticacid, 5-chloro-2-methyl-: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): -0.51; (5)ACD/BCF (pH 5.5): 2.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.71; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 59.36 cm3; (15)Molar Volume: 157.5 cm3; (16)Surface Tension: 62.3 dyne/cm; (17)Density: 1.419 g/cm3; (18)Flash Point: 225 °C; (19)Enthalpy of Vaporization: 74.5 kJ/mol; (20)Boiling Point: 448.4 °C at 760 mmHg; (21)Vapour Pressure: 7.96E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc2c(cc1)nc(c2CC(=O)O)C
(2) InChI: InChI=1/C11H10ClNO2/c1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)
(3) InChIKey: OAIODEZFMSXHFQ-UHFFFAOYAH