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| CAS No.: | 2905-23-9 |
|---|---|
| Name: | 2-Chlorobenzenesulfonyl chloride |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C6H4Cl2O2S |
| Molecular Weight: | 211.069 |
| Synonyms: | Benzenesulfonylchloride, o-chloro- (6CI,7CI,8CI);2-Chlorobenzene-1-sulfonyl chloride;2-Chlorobenzene-3-sulfonyl chloride;2-Chlorophenylsulfonyl chloride;NSC 151229;o-Chlorobenzenesulfonyl chloride; |
| EINECS: | 220-807-3 |
| Density: | 1.529 g/cm3 |
| Melting Point: | 28oC |
| Boiling Point: | 290.8 °C at 760 mmHg |
| Flash Point: | 129.7 °C |
| Solubility: | It reacts with water. |
| Appearance: | clear yellow to orange-red liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 2920 8/PG 2 |
| PSA: | 42.52000 |
| LogP: | 3.34830 |
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Specification
The o-Chlorobenzenesulfonyl chloride, with the CAS registry number 2905-23-9 and EINECS registry number 220-807-3, has the systematic name of 2-chlorobenzenesulfonyl chloride. And the molecular formula of this chemical is C6H4Cl2O2S. It is a kind of clear yellow to orange-red liquid which is also sensitive to moisture, and belongs to the following product categories: Benzenesulfonyl chloride; API intermediates; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds.
The physical properties of o-Chlorobenzenesulfonyl chloride are as following: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 35.43; (6)ACD/BCF (pH 7.4): 35.43; (7)ACD/KOC (pH 5.5): 447.37; (8)ACD/KOC (pH 7.4): 447.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 45.22 cm3; (15)Molar Volume: 138 cm3; (16)Polarizability: 17.92×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.529 g/cm3; (19)Flash Point: 129.7 °C; (20)Enthalpy of Vaporization: 50.9 kJ/mol; (21)Boiling Point: 290.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00352 mmHg at 25°C.
Preparation of o-Chlorobenzenesulfonyl chloride: Mix the o-chloroaniline, concentrated hydrochloric acid and acetic acid, lower the temperature to 0°C. Drop sodium nitrite solution to diazotize. Then add SO2 glacial acetic acid, and react for 1.5 hours. Extracte with diethyl ether, and njeutralize it with alkali water. Dry to get rid of aether, and collect the 96-98°C(0.133kPa) distillate after reduced pressure distillation, and that is the desired product.
Uses of o-Chlorobenzenesulfonyl chloride: It can react with 2-chloro-aniline to produce 2-chloro-N-(2-chloro-phenyl)-benzenesulfonamide. And the yield is about 38%.
You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(Cl)(=O)c1ccccc1Cl
(2)InChI: InChI=1/C6H4Cl2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H
(3)InChIKey: KMVZDSQHLDGKGV-UHFFFAOYAQ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 7320mg/kg (7320mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(4), Pg. 72, 1989. |
| mouse | LD50 | oral | 2750mg/kg (2750mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(4), Pg. 72, 1989. |
| rat | LC | inhalation | > 2gm/m3/4H (2000mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(4), Pg. 72, 1989. | |
| rat | LD50 | oral | 7500mg/kg (7500mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(4), Pg. 72, 1989. |
| rat | LD50 | skin | 7732mg/kg (7732mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(4), Pg. 72, 1989. |