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| CAS No.: | 2136-89-2 |
|---|---|
| Name: | 2-Chlorobenzotrichloride |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4Cl4 |
| Molecular Weight: | 229.921 |
| Synonyms: | Toluene, o,a,a,a-tetrachloro- (6CI,7CI,8CI);1-Chloro-2-(trichloromethyl)benzene;NSC 59736;o-Chlorobenzotrichloride;o-Chlorobenzylidyne chloride;o-Chlorophenyltrichloromethane;a,a,a,2-Tetrachlorotoluene; |
| EINECS: | 218-377-7 |
| Density: | 1.505 g/cm3 |
| Melting Point: | 136-141 °C(lit.) |
| Boiling Point: | 264.4 °C at 760 mmHg |
| Flash Point: | 98.3 °C |
| Appearance: | Clear colourless liquid after melting |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 22-36-38-40 |
| Safety: | 26-36/37 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 0.00000 |
| LogP: | 4.16670 |
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| Conditions | Yield |
|---|---|
| With tetrachloromethane; sodium hydroxide; trimethyldodecylammonium chloride for 1h; Heating; | 91% |
| 91% |
| Conditions | Yield |
|---|---|
| at 130℃; durch Chlorierung; | |
| at 160 - 190℃; Einleiten von Chlor; | |
| at 125℃; UV-Licht; | |
| With chlorine; copper(l) chloride at 80 - 112℃; for 20h; |
- 77421-13-7
(2-chlorobenzyl)sulfonyl chloride
- 2136-89-2
2-chlorobenzotrichloride
| Conditions | Yield |
|---|---|
| With chlorine at 150 - 180℃; |
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride at 200℃; im Rohr; |
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride | |
| Multi-step reaction with 2 steps 1: thionyl chloride 2: benzene; phosphorus pentachloride / 80 °C View Scheme |
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride; benzene at 80℃; |
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride at 200℃; im Rohr; |
- 7647-18-9
antimonypentachloride
- 98-07-7
Benzotrichlorid
A
- 5216-25-1
4-chlorotrichloromethylbenzene
B
- 2136-81-4
3-chlorobenzotrichloride
C
- 2136-89-2
2-chlorobenzotrichloride
| Conditions | Yield |
|---|---|
| at 0 - 50℃; Einleiten von Chlor; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: thionyl chloride 2: benzene; phosphorus pentachloride / 80 °C View Scheme |
| Conditions | Yield |
|---|---|
| With sulfuric acid; nitric acid at 0 - 10℃; for 2h; | 99.1% |
| With sulfuric acid; nitric acid |
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Specification
The Benzene,1-chloro-2-(trichloromethyl)-, with CAS registry number 2136-89-2, has the systematic name of 1-chloro-2-(trichloromethyl)benzene. This chemical is a kind of clear colourless liquid after melting. And the chemical formula of this chemical is C7H4Cl4. What's more, its EINECS is 218-377-7.
Physical properties of Benzene,1-chloro-2-(trichloromethyl)-: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.94; (4)ACD/LogD (pH 7.4): 3.94; (5)ACD/BCF (pH 5.5): 579.64; (6)ACD/BCF (pH 7.4): 579.64; (7)ACD/KOC (pH 5.5): 3307.3; (8)ACD/KOC (pH 7.4): 3307.3; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 50.18 cm3; (15)Molar Volume: 152.7 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 41.3 dyne/cm; (18)Enthalpy of Vaporization: 48.21 kJ/mol; (19)Vapour Pressure: 0.0159 mmHg at 25°C.
The main use of this chemical is for the intermediate of Clotrinazole and the production of 2-Chlorobenzoyl chloride. This chemical can be prepared by O-Chlorotoluene. You should add some phosphorus trichloride in this chemical, and aerate the chlorine, so you can get this chemical.
Uses of Benzene,1-chloro-2-(trichloromethyl)-: it can be used to produce 2,a,2',a'-tetrachloro-stilbene and C14H8Cl6. This reaction will need reagent FeCl2.4H2O and solvent acetonitrile. The reaction time is 7 hour(s) with reaction temperature of 25℃. The yield is about 38%.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,1-chloro-2-(trichloromethyl)- is harmful if swallowed. This chemical irritates to eyes and skin. And it has limited evidence of a carcinogenic effect. 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: ClC(Cl)(Cl)c1ccccc1Cl
(2)InChI: InChI=1/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
(3)InChIKey: MFHPYLFZSCSNST-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
(5)Std. InChIKey: MFHPYLFZSCSNST-UHFFFAOYSA-N