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4,6-Dichloro-1H-indole-2-carboxylic acid

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Name

4,6-Dichloro-1H-indole-2-carboxylic acid

EINECS N/A
CAS No. 101861-63-6 Density 1.663 g/cm3
PSA 53.09000 LogP 3.17290
Solubility N/A Melting Point 47 °C
Formula C9H5Cl2NO2 Boiling Point 476.9 °C at 760 mmHg
Molecular Weight 230.05 Flash Point 242.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 101861-63-6 (4,6-Dichloro-1H-indole-2-carboxylic acid) Hazard Symbols Xn
Synonyms

Indole-2-carboxylicacid, 4,6-dichloro- (6CI);4,6-Dichloroindole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid;

Article Data 7

4,6-Dichloro-1H-indole-2-carboxylic acid Specification

The 1H-Indole-2-carboxylicacid, 4,6-dichloro-, with the CAS registry number 101861-63-6, has the systematic name of 4,6-dichloro-1H-indole-2-carboxylic acid. And the molecular formula of this chemical is C9H5Cl2NO2. It is a glycine antagonist, and belongs to the following product categories: Indoles and derivatives; Indole; Organic acids; Indoles.

The physical properties of 1H-Indole-2-carboxylicacid, 4,6-dichloro- are as following: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 7.98; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 56.28; (8)ACD/KOC (pH 7.4): 2.08; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 55.24 cm3; (15)Molar Volume: 138.3 cm3; (16)Polarizability: 21.9×10-24cm3; (17)Surface Tension: 73.2 dyne/cm; (18)Density: 1.663 g/cm3; (19)Flash Point: 242.2 °C; (20)Enthalpy of Vaporization: 78.03 kJ/mol; (21)Boiling Point: 476.9 °C at 760 mmHg; (22)Vapour Pressure: 6.64E-10 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2c(c(Cl)c1)cc(C(=O)O)n2
(2)InChI: InChI=1/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)
(3)InChIKey: DHXISZKSSIWRLH-UHFFFAOYAC

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