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| CAS No.: | 25981-83-3 |
|---|---|
| Name: | 5-Chloro-2,3,3-trimethyl-3H-indole |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C11H12ClN |
| Molecular Weight: | 193.676 |
| Synonyms: | 2,3,3-Trimethyl-5-chloro-3H-indole;2,3,3-Trimethyl-5-chloroindolenine;5-Chloro-2,3,3-trimethylindolenine; |
| EINECS: | 247-387-4 |
| Density: | 1.14 g/cm3 |
| Boiling Point: | 271.1 °C at 760 mmHg |
| Flash Point: | 117.8 °C |
| Appearance: | oil-like liquid Colour |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 12.36000 |
| LogP: | 3.15920 |
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Specification
The 5-Chloro-2,3,3-trimethyl-3H-indole, with CAS registry number 25981-83-3, is also known as 3H-Indole,5-chloro-2,3,3-trimethyl-. It belongs to the following product categories: (1)Halides; (2)Pyrroles & Indoles; (3)Indole. It has the systematic name of 5-chloro-2,3,3-trimethyl-3H-indole. And the chemical formula of this chemical is C11H12ClN. What's more, its EINECS is 247-387-4.
Physical properties of 5-Chloro-2,3,3-trimethyl-3H-indole: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 30.14; (6)ACD/BCF (pH 7.4): 37; (7)ACD/KOC (pH 5.5): 375.62; (8)ACD/KOC (pH 7.4): 461.11; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.36 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 55.77 cm3; (15)Molar Volume: 169.3 cm3; (16)Polarizability: 22.1×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Enthalpy of Vaporization: 48.88 kJ/mol; (19)Vapour Pressure: 0.0109 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-(4-chloro-phenyl)-5,5-dimethyl-4-methylene-oxazolidin-2-one. This reaction will need reagent ZnCl2 and solvent paraffin. The reaction time is 8 hour(s) with reaction temperature of 200 - 210 ℃. The yield is about 63%.
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When you are using this chemical, please be cautious about it as the following:
The 5-Chloro-2,3,3-trimethyl-3H-indole irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc1c(\N=C(/C1(C)C)C)cc2
(2)InChI: InChI=1/C11H12ClN/c1-7-11(2,3)9-6-8(12)4-5-10(9)13-7/h4-6H,1-3H3
(3)InChIKey: GSKATGIMEUGNJN-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C11H12ClN/c1-7-11(2,3)9-6-8(12)4-5-10(9)13-7/h4-6H,1-3H3
(5)Std. InChIKey: GSKATGIMEUGNJN-UHFFFAOYSA-N