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| CAS No.: | 194490-17-0 |
|---|---|
| Name: | 6-CHLORO-3-CYANOINDOLE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C7H5BrN2S2 |
| Molecular Weight: | 176.605 |
| Synonyms: | 6-Chloro-1H-indole-3-carbonitrile;6-Chloro-3-cyanoindole; |
| Density: | 1.41 g/cm3 |
| Boiling Point: | 383.8 °C at 760 mmHg |
| Flash Point: | 185.9 °C |
| PSA: | 39.58000 |
| LogP: | 2.69298 |
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Specification
The 6-chloro-1H-indole-3-carbonitrile, with the CAS registry number 194490-17-0, is also known as 6-Chloro-3-cyanoindole. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C7H5BrN2S2 and molecular weight is 176.60. What's more, its IUPAC name is 6-chloro-1H-indole-3-carbonitrile.
Physical properties of 6-chloro-1H-indole-3-carbonitrile are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)#H bond acceptors: 2; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 39.58 Å2; (9)Index of Refraction: 1.686; (10)Molar Refractivity: 47.62 cm3; (11)Molar Volume: 125.1 cm3; (12)Polarizability: 18.88×10-24cm3; (13)Surface Tension: 65.8 dyne/cm; (14)Density: 1.41 g/cm3; (15)Flash Point: 185.9 °C; (16)Enthalpy of Vaporization: 63.24 kJ/mol; (17)Boiling Point: 383.8 °C at 760 mmHg; (18)Vapour Pressure: 4.28E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2c(c1)ncc2C#N
(2)Std. InChI: InChI=1S/C9H5ClN2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,12H
(3)Std. InChIKey: HLDCXNREKOGGFC-UHFFFAOYSA-N