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2-Amino-5-chloro-4-methylbenzenesulfonic acid
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Name

2-Amino-5-chloro-4-methylbenzenesulfonic acid

 EINECS 201-839-7
CAS No. 88-53-9 Density 1.553 g/cm3
PSA 88.77000 LogP 3.13930
Solubility Practically insoluble in water Melting Point 109oC
Formula C7H8ClNO3S Boiling Point 394oC
Molecular Weight 221.664 Flash Point N/A
Transport Information N/A Appearance White to light reddish powder
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 88-53-9 (2-Amino-5-chloro-4-methylbenzenesulfonic acid) Hazard Symbols N/A
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;

Article Data 7

2-Amino-5-chloro-4-methylbenzenesulfonic acid Synthetic route

98-34-0

3-chloro-4-methylbenzenesulfonic acid

88-53-9

5-amino-2-chloro-toluene-4-sulfonic acid

Conditions
ConditionsYield
man nitriert und reduziert;
6-chloro-3-nitro-toluene-sulfonic acid-(4)

6-chloro-3-nitro-toluene-sulfonic acid-(4)

88-53-9

5-amino-2-chloro-toluene-4-sulfonic acid

Conditions
ConditionsYield
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
ConditionsYield
In thiophene
104-15-4

toluene-4-sulfonic acid

88-53-9

5-amino-2-chloro-toluene-4-sulfonic acid

Conditions
ConditionsYield
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
108-88-3

toluene

88-53-9

5-amino-2-chloro-toluene-4-sulfonic acid

Conditions
ConditionsYield
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
ConditionsYield
With iron
With 41 % nickel on carbon; hydrogen In water at 60 - 65℃; under 15001.5 Torr; for 2h;
108-44-1

1-amino-3-methylbenzene

88-53-9

5-amino-2-chloro-toluene-4-sulfonic acid

Conditions
ConditionsYield
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
537-92-8

3-Methylacetanilide

88-53-9

5-amino-2-chloro-toluene-4-sulfonic acid

Conditions
ConditionsYield
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

C7H8ClN*H2O4S

88-53-9

5-amino-2-chloro-toluene-4-sulfonic acid

Conditions
ConditionsYield
In 1,2-dichloro-benzene at 135 - 190℃; for 8h;
67-52-7

BARBITURIC ACID

88-53-9

5-amino-2-chloro-toluene-4-sulfonic acid

C11H9ClN4O6S

Conditions
ConditionsYield
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;

2-Amino-5-chloro-4-methylbenzenesulfonic acid 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).

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