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| CAS No.: | 98-58-8 |
|---|---|
| Name: | 4-Bromobenzenesulfonyl chloride |
| Article Data: | 48 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4BrClO2S |
| Molecular Weight: | 255.52 |
| Synonyms: | NSC 4506;UNII-C6347T8FP1;p-Bromobenzenesulfonyl chloride;p-Bromophenylsulfonyl chloride; |
| EINECS: | 202-683-2 |
| Density: | 1.795 g/cm3 |
| Melting Point: | 74 °C |
| Boiling Point: | 287.2 °C at 760 mmHg |
| Flash Point: | 127.5 °C |
| Solubility: | decomposes with water |
| Appearance: | white to beige crystals or crystalline powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 42.52000 |
| LogP: | 3.45740 |
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Specification
The 4-Bromobenzenesulfonyl chloride, with the CAS registry number 98-58-8 and EINECS registry number 202-683-2, has the systematic name of 4-bromobenzenesulfonyl chloride. It is a kind of white to beige crystals or crystalline powder, and belongs to the following product categories: Benzene derivates; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. And the molecular formula of the chemical is C6H4BrClO2S.
The characteristics of 4-Bromobenzenesulfonyl chloride are as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 116.39; (6)ACD/BCF (pH 7.4): 116.39; (7)ACD/KOC (pH 5.5): 1048.09; (8)ACD/KOC (pH 7.4): 1048.09; (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: 1.591; (14)Molar Refractivity: 48.12 cm3; (15)Molar Volume: 142.2 cm3; (16)Polarizability: 19.07×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.795 g/cm3; (19)Flash Point: 127.5 °C; (20)Enthalpy of Vaporization: 50.52 kJ/mol; (21)Boiling Point: 287.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00435 mmHg at 25°C.
Uses of 4-Bromobenzenesulfonyl chloride: It can react with diethylamine to produce 4-bromo-benzenesulfonic acid diethylamide. This reaction will need menstruum CH2Cl2. The reaction time is 12 hours with temperature of 0-25°C, and the yield is about 91%.
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 if 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).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(Cl)(=O)c1ccc(Br)cc1
(2)InChI: InChI=1/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
(3)InChIKey: KMMHZIBWCXYAAH-UHFFFAOYAQ