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| CAS No.: | 88-53-9 |
|---|---|
| Name: | 2-Amino-5-chloro-4-methylbenzenesulfonic acid |
| Molecular Structure: | |
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| Formula: | C7H8ClNO3S |
| Molecular Weight: | 221.664 |
| Synonyms: | p-Toluenesulfonicacid, 2-amino-5-chloro- (6CI,7CI,8CI);1-Amino-4-chloro-5-methylbenzene-2-sulfonic acid;2-Amino-5-chloro-p-toluenesulfonic acid;2-Chloro-5-toluidine-4-sulfonic acid;3-Amino-6-chlorotoluene-4-sulfonicacid;Benzenesulfonic acid,2-amino-5-chloro-4-methyl-;CLT acid;LakeRed C Amine;o-Chloro-m-toluidine-p-sulfonic acid; |
| EINECS: | 201-839-7 |
| Density: | 1.553 g/cm3 |
| Melting Point: | 109oC |
| Boiling Point: | 394oC |
| Solubility: | Practically insoluble in water |
| Appearance: | White to light reddish powder |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 88.77000 |
| LogP: | 3.13930 |
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| Conditions | Yield |
|---|---|
| man nitriert und reduziert; |
- 88-53-9
5-amino-2-chloro-toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| With iron; acetic acid |
- 7664-93-9
sulfuric acid
- 7149-75-9
3-methyl-4-chloroaniline
- 88-53-9
5-amino-2-chloro-toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| In thiophene |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: chlorine / 70 - 80 °C / Large scale 2: nitric acid / 65 - 75 °C / Large scale 3: iron View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: sulfuric acid / 100 - 125 °C / Large scale 2: chlorine / 70 - 80 °C / Large scale 3: nitric acid / 65 - 75 °C / Large scale 4: iron View Scheme |
- 6973-13-3
2-nitro-4-methyl-5-chlorobenzenesulfonic acid
- 88-53-9
5-amino-2-chloro-toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| With iron | |
| With 41 % nickel on carbon; hydrogen In water at 60 - 65℃; under 15001.5 Torr; for 2h; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 1.33 h / 20 - 85 °C / Inert atmosphere 2: dihydrogen peroxide; acetic acid; hydrogenchloride / 6 h / 15 - 25 °C 3: sulfuric acid / 2 h / 105 °C 4: 1,2-dichloro-benzene / 8 h / 135 - 190 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: dihydrogen peroxide; acetic acid; hydrogenchloride / 6 h / 15 - 25 °C 2: sulfuric acid / 2 h / 105 °C 3: 1,2-dichloro-benzene / 8 h / 135 - 190 °C View Scheme |
- 88-53-9
5-amino-2-chloro-toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-benzene at 135 - 190℃; for 8h; |
| Conditions | Yield |
|---|---|
| Stage #1: 5-amino-2-chloro-toluene-4-sulfonic acid With sulfuric acid; potassium hydroxide In water at 10℃; pH=1-2; Stage #2: With nitrosylsulfuric acid In water at 10℃; for 0.833333h; Stage #3: BARBITURIC ACID With potassium hydroxide In water at 25 - 30℃; for 1h; pH=2 - 3; | 98% |
| Stage #1: 5-amino-2-chloro-toluene-4-sulfonic acid With potassium hydroxide In water pH=10; Stage #2: With nitrosylsulfuric acid; sulfuric acid In water at 10℃; for 0.833333h; pH=1; Stage #3: BARBITURIC ACID With potassium hydroxide In water at 25 - 30℃; for 1h; pH=2 - 3; |
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Specification
The IUPAC name of this product is 2-amino-5-chloro-4-methylbenzenesulfonic acid. With the CAS registry number 88-53-9, it is also named as p-Toluenesulfonic acid, 2-amino-5-chloro-; Lake Red C Amine. It is white crystal which can be used as intermediates of dye golden red C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -1.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 50.17 cm3; (14)Molar Volume: 142.7 cm3; (15)Polarizability: 19.88×10-24 cm3; (16)Surface Tension: 63.9 dyne/cm; (17)Rotatable Bond Count: 1; (18)Exact Mass: 220.991342; (19)MonoIsotopic Mass: 220.991342; (20)Topological Polar Surface Area: 88.8; (21)Heavy Atom Count: 13.
The 2-Amino-5-chloro-4-methylbenzenesulfonic acid can be obtained by 3-chloro-4-methyl acid. Using nitric acid to nitrify 3-chloro-4-methyl acid at 30 °C; After 3h reaction, using 100 °C saturated salt water salting out to get 2-nitro-5-chloro tosylate; Adding 2-nitro-5-chloro tosylate to the water, and adding acetic acid and iron, restored in the boiling conditions; Filtered iron, the filtrate was added hydrochloric acid to crystallize out 2-nitro-5-chloro tosylate.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1.SMILES: Clc1cc(c(N)cc1C)S(=O)(=O)O;
2.InChI: InChI=1/C7H8ClNO3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12).