Basic information
- Name:
1H-Indole-2-carboxylicacid, 4,6-dichloro-
- Superlist Name:
- 4,6-Dichloro-1H-indole-2-carboxylic acid
- CAS No.:
101861-63-6
- Molecular Structure:
- Formula:
- C9H5Cl2NO2
- Molecular Weight:
- 230.05
- Synonyms:
- Indole-2-carboxylicacid, 4,6-dichloro- (6CI);4,6-Dichloroindole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid;
- Density:
- 1.663 g/cm3
- Boiling Point:
- 476.9 °C at 760 mmHg
- Flash Point:
- 242.2 °C
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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
