5-Chloroindole-2-carboxylic acid

The IUPAC name of this chemical is 5-chloro-1H-indole-2-carboxylic acid. With the CAS registry number 10517-21-2, it is also named as 1H-Indole-2-carboxylic acid, 5-chloro-. The product's categories are Indole / Indoline / Oxindole; Indole and Indoline; Indoles and Derivatives; Organic Acids; Indoles; Simple Indoles; Halogenated Heterocycles; Heterocyclic Building Blocks; Indoles Building Blocks. It is light pink to beige or light brown powder which is easily soluble in water and stable under normal temperature and pressure.

The other characteristics of 5-Chloroindole-2-carboxylic acid can be summarized as: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 0.19; (5)ACD/BCF (pH 5.5): 5.45; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 47.33; (8)ACD/KOC (pH 7.4): 1.42; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.728; (13)Molar Refractivity: 50.35 cm³; (14)Molar Volume: 126.3 cm³; (15)Polarizability: 19.96×10^-24 cm³; (16)Surface Tension: 72.5 dyne/cm; (17)Enthalpy of Vaporization: 74.66 kJ/mol; (18)Vapour Pressure: 7.12E-09 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 5; (21)Exact Mass: 195.008706; (22)MonoIsotopic Mass: 195.008706; (23)Topological Polar Surface Area: 53.1; (24)Heavy Atom Count: 13; (25)Complexity: 222.

Uses of 5-Chloroindole-2-carboxylic acid: It can react with 1-chloro-propan-2-one to get 5-chloro-1H-indole-2-carboxylic acid 2-oxo-propyl ester. This reaction needs reagent aq. ethanolic K₂CO₃ by heating. The reaction time is 4.0 hours. The yield is 95%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc2c(cc1)nc(c2)C(=O)O
2. InChI:InChI=1/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13) 
3. InChIKey:FUQOTYRCMBZFOL-UHFFFAOYAC

The following are the toxicity data which has been tested.