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| CAS No.: | 97-08-5 |
|---|---|
| Name: | 4-Chloro-3-nitrobenzenesulfonyl chloride |
| Molecular Structure: | |
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| Formula: | C6H3Cl2NO4S |
| Molecular Weight: | 256.066 |
| Synonyms: | 3-Nitro-4-chlorobenzenesulfonylchloride;4-Chloro-3-nitrobenzenesulfonyl chloride;4-Chloro-5-nitrobenzenesulfonylchloride;Yellow Sulfon Chloride; |
| EINECS: | 202-558-2 |
| Density: | 1.708 g/cm3 |
| Melting Point: | 59-60 °C(lit.) |
| Boiling Point: | 356 °C at 760 mmHg |
| Flash Point: | 169.1 °C |
| Appearance: | light brown crystalline powder |
| Hazard Symbols: |
 C
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| Risk Codes: | 34-29-14 |
| Safety: | 26-27-28-36/37/39-45-8-30-22 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 88.34000 |
| LogP: | 3.77970 |
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Specification
The 4-Chloro-3-nitrobenzenesulfonyl chloride, with the CAS registry number 97-08-5, is also known as 4-Chloro-3-nitrobenzene-1-sulfonyl chloride. It belongs to the product categories of Intermediates of Dyes and Pigments; Benzene derivates; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. Its EINECS registry number is 202-558-2. This chemical's molecular formula is C6H3Cl2NO4S and molecular weight is 256.06. Its IUPAC name is called 4-chloro-3-nitrobenzenesulfonyl chloride. This chemical is light brown crystalline powder which should be stored in a cool, ventilated warehouse.
Physical properties of 4-Chloro-3-nitrobenzenesulfonyl chloride: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 87.87; (6)ACD/BCF (pH 7.4): 87.87; (7)ACD/KOC (pH 5.5): 857.06; (8)ACD/KOC (pH 7.4): 857.06; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 51.26 cm3; (14)Molar Volume: 149.8 cm3; (15)Surface Tension: 59.5 dyne/cm; (16)Density: 1.708 g/cm3; (17)Melting Point: 59-60 °C(lit.); (18)Flash Point: 169.1 °C; (19)Enthalpy of Vaporization: 57.75 kJ/mol; (20)Boiling Point: 356 °C at 760 mmHg; (21)Vapour Pressure: 6.17E-05 mmHg at 25°C.
Uses of 4-Chloro-3-nitrobenzenesulfonyl chloride: it can be used to produce 4-chloro-3-nitro-benzenesulfinic acid at temperature of -76 °C. This reaction will need reagent p-thiocresol, NEt3 and solvent ethyl acetate with reaction time of 15 min. The yield is about 72%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact. It reacts violently with water. In addition, it can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])Cl
(2)InChI: InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H
(3)InChIKey: SEWNAJIUKSTYOP-UHFFFAOYSA-N