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| CAS No.: | 96631-87-7 |
|---|---|
| Name: | 7-Cyanoindole |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H6N2 |
| Molecular Weight: | 408.219 |
| Synonyms: | 1H-indole-7-carbonitrile;1H-indole-7-carbonitrile; |
| Density: | 1.24 g/cm3 |
| Melting Point: | 95-96 °C |
| Boiling Point: | 350 °C at 760 mmHg |
| Flash Point: | 121.9 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 20/21/22 |
| Safety: | 22-36/37/39 |
| PSA: | 39.58000 |
| LogP: | 2.03958 |
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Specification
The 7-Cyanoindole, with the CAS registry number 96631-87-7, has the systematic name of 1H-indole-7-carbonitrile. And the molecular formula of this chemical is C9H6N2. It is a kind of light brown to grey crystalline powder which is also sensitive to light, and belongs to the following product categories: Blocks; Indoles Oxindoles; Indoles and derivatives; Pyrroles & Indoles; Indoline & Oxindole; Indole Series; Indoles; Simple Indoles; Pyrroles & Indoles; Building Blocks; Heterocyclic Building Blocks.
The physical properties of 7-Cyanoindole are as following: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.34; (6)ACD/BCF (pH 7.4): 9.34; (7)ACD/KOC (pH 5.5): 172.2; (8)ACD/KOC (pH 7.4): 172.2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.72 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 42.8 cm3; (15)Molar Volume: 113.9 cm3; (16)Polarizability: 16.9×10-24cm3; (17)Surface Tension: 61.5 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 121.9 °C; (20)Enthalpy of Vaporization: 59.46 kJ/mol; (21)Boiling Point: 350 °C at 760 mmHg; (22)Vapour Pressure: 4.51E-05 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: N#Cc1cccc2c1ncc2
(2)InChI: InChI=1/C9H6N2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,11H
(3)InChIKey: NTUHBYLZRBVHRS-UHFFFAOYAM