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| CAS No.: | 121-02-8 |
|---|---|
| Name: | 2-Methyl-5-nitrobenzenesulfonyl chloride |
| Article Data: | 26 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6ClNO4S |
| Molecular Weight: | 235.648 |
| Synonyms: | o-Toluenesulfonylchloride, 5-nitro- (6CI,7CI,8CI);2-Methyl-5-nitrobenzenesulfonyl chloride;5-Nitro-o-toluenesulfonyl chloride;NSC 49752; |
| EINECS: | 204-444-8 |
| Density: | 1.528 g/cm3 |
| Melting Point: | 43 °C |
| Boiling Point: | 369.2 °C at 760 mmHg |
| Flash Point: | 177.1 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 14-29-34 |
| Safety: | 22-26-30-45-8-36/37/39 |
| Transport Information: | UN 3261 |
| PSA: | 88.34000 |
| LogP: | 3.43470 |
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Specification
The 2-Methyl-5-nitrobenzenesulfonyl chloride is an organic compound with the formula C7H6ClNO4S. The IUPAC name of this chemical is 2-methyl-5-nitrobenzenesulfonyl chloride. With the CAS registry number 121-02-8, it is also named as Benzenesulfonyl chloride, 2-methyl-5-nitro-. The product's categories are Benzene Derivates; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds.
Physical properties about 2-Methyl-5-nitrobenzenesulfonyl chloride are: (1)ACD/LogP: 2.67; (2)ACD/LogD (pH 5.5): 2.67; (3)ACD/LogD (pH 7.4): 2.67; (4)ACD/BCF (pH 5.5): 63.13; (5)ACD/BCF (pH 7.4): 63.13; (6)ACD/KOC (pH 5.5): 676.41; (7)ACD/KOC (pH 7.4): 676.41; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 88.34 Å2; (11)Index of Refraction: 1.576; (12)Molar Refractivity: 51.05 cm3; (13)Molar Volume: 154.2 cm3; (14)Polarizability: 20.24×10-24cm3; (15)Surface Tension: 53.7 dyne/cm; (16)Density: 1.528 g/cm3; (17)Flash Point: 177.1 °C; (18)Enthalpy of Vaporization: 59.17 kJ/mol; (19)Boiling Point: 369.2 °C at 760 mmHg; (20)Vapour Pressure: 2.57E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-methyl-4-nitro-benzene. This reaction will need reagent HOSO2Cl and solvent CHCl3. The reaction time is 45 min with reaction temperature of 20 °C. The yield is about 79.39%.
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Uses of 2-Methyl-5-nitrobenzenesulfonyl chloride: it can be used to produce 4-nitro-toluene-2-sulfonic acid amide. It will need reagent aq. NH4OH and solvent diethyl ether. The yield is about 38%.
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When you are using this chemical, please be cautious about it as the following:
It reacts violently with water and contact with water liberates toxic gas. Please never add water to this product. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical can cause burns. When you are using it, wear suitable gloves and eye/face protection and do not breathe dust. 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)SMILES: O=S(Cl)(=O)c1cc(ccc1C)[N+]([O-])=O
(2)InChI: InChI=1/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3
(3)InChIKey: WPGVQDHXOUAJBW-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3
(5)Std. InChIKey: WPGVQDHXOUAJBW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 7470mg/kg (7470mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1072, 1986. |