1H-Indole-2-carboxylicacid, 5-ethyl- supplier

Name
5-ETHYLINDOLE-2-CARBOXYLIC ACID
EINECS
CAS No. 37033-93-5
Article Data5
CAS DataBase
Density 1.285 g/cm³
Solubility
Melting Point 181-185oC
Formula C₁₁H₁₁NO₂
Boiling Point 422.9 °C at 760 mmHg
Molecular Weight 189.214
Flash Point 209.6 °C
Transport Information
Appearance Off-white to yellow powder.
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Ethyl-1H-indole-2-carboxylicacid;5-Ethylindole-2-carboxylic acid;NSC 111170;5-ethyl-1H-indole-2-carboxylic acid;1H-indole-2-carboxylic acid, 5-ethyl-;
PSA 53.09000
LogP 2.42850

1H-Indole-2-carboxylicacid, 5-ethyl- Specification

The 1H-Indole-2-carboxylicacid, 5-ethyl-, with the CAS registry number 37033-93-5, has the systematic name and IUPAC name of 5-ethyl-1H-indole-2-carboxylic acid. It belongs to the product categories of Indoles and derivatives. And the molecular formula of the chemical is C₁₁H₁₁NO₂.

The characteristics of 1H-Indole-2-carboxylicacid, 5-ethyl- are as followings: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 0.5; (5)ACD/BCF (pH 5.5): 12.55; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 98.36; (8)ACD/KOC (pH 7.4): 2.36; (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: 1.67; (14)Molar Refractivity: 55 cm³; (15)Molar Volume: 147.2 cm³; (16)Polarizability: 21.8×10^-24cm³; (17)Surface Tension: 59.8 dyne/cm; (18)Density: 1.285 g/cm³; (19)Flash Point: 209.6 °C; (20)Enthalpy of Vaporization: 71.39 kJ/mol; (21)Boiling Point: 422.9 °C at 760 mmHg; (22)Vapour Pressure: 6.6E-08 mmHg at 25°C.

Uses of 1H-Indole-2-carboxylicacid, 5-ethyl-: It can be used to produce 5-Vinylindole and 5-ethyl-indole. This reaction will need catalyst K-16, and the menstruum benzene. The temperature is 550°C, and the yield is about 14%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c2cc1cc(ccc1n2)CC
(2)InChI: InChI=1/C11H11NO2/c1-2-7-3-4-9-8(5-7)6-10(12-9)11(13)14/h3-6,12H,2H2,1H3,(H,13,14)
(3)InChIKey: SJOATWVSOUYAPP-UHFFFAOYAS

Product Name

5-ETHYLINDOLE-2-CARBOXYLIC ACID

1H-Indole-2-carboxylicacid, 5-ethyl- Specification

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