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| CAS No.: | 88-44-8 |
|---|---|
| Name: | 4-Aminotoluene-3-sulfonic acid |
| Article Data: | 42 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H9NO3S |
| Molecular Weight: | 187.219 |
| Synonyms: | m-Toluenesulfonicacid, 6-amino- (6CI,7CI,8CI);1-Amino-4-methylbenzene-2-sulfonic acid;2-Amino-5-methyl-1-benzenesulfonic acid;2-Amino-5-methylbenzenesulfonic acid;4-Amino-1-methylbenzene-3-sulfonic acid;4-Aminotoluene-3-sulphonic acid;4-Methyl-2-sulfoaniline;4-Methylaniline-2-sulfonic acid;6-Amino-m-toluenesulfonic acid;Benzenesulfonic acid,2-amino-5-methyl-;PTMS;PTMSA;p-Toluidine-2-sulfonic acid;p-Toluidine-m-sulfonic acid; |
| EINECS: | 201-831-3 |
| Density: | 1.431 g/cm3 |
| Melting Point: | 300 °C |
| Boiling Point: | 375oC |
| Solubility: | 32g/L(19 oC) |
| Appearance: | beige crystalline powder |
| Hazard Symbols: |
 T,  C
|
| Risk Codes: | 45-34 |
| Safety: | 53-26-27-28-36/37/39-45-28A |
| Transport Information: | UN 2585 8/PG 3 |
| PSA: | 88.77000 |
| LogP: | 2.48590 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
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- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
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- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
| Conditions | Yield |
|---|---|
| With [RuCl(P(C6H5)3)2(O(C6H4)NCH(C4H3N))]; bromamine B; sodium hydroxide In water; acetonitrile at 39.84℃; for 4h; | 96% |
| Conditions | Yield |
|---|---|
| With sulfuric acid for 0.0416667h; microwave irradiation; | 84% |
| With sulfuric acid at 170 - 180℃; for 3h; | 70% |
| With sulfuric acid at 210 - 230℃; |
| Conditions | Yield |
|---|---|
| for 0.00833333h; microwave irradiation; | 78% |
- 99-99-0
1-methyl-4-nitrobenzene
A
- 19063-15-1
4-methylphenylsulfamic acid
B
- 88-44-8
2-Amino-5-methylbenzenesulfonic acid
| Conditions | Yield |
|---|---|
| With sodium disulfite |
- 118-88-7
4-amino-toluene-2-sulfonic acid
A
- 68734-90-7
4-amino-toluene-3,5-disulfonic acid
B
- 88-44-8
2-Amino-5-methylbenzenesulfonic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid at 180 - 200℃; |
| Conditions | Yield |
|---|---|
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| With ethanol; sulfur dioxide |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 150 - 160℃; |
| Conditions | Yield |
|---|---|
| durch Reduktion; |
- 861519-01-9
4-ureido-toluene-3-sulfonic acid
- 108-24-7
acetic anhydride
- 88-44-8
2-Amino-5-methylbenzenesulfonic acid
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of 4-Aminotoluene-3-sulfonic acid is 2-amino-5-methylbenzenesulfonic acid. With the CAS registry number 88-44-8, it is also named as 6-Amino-m-toluenesulfonic acid; Kyselina 4-toluidin-3-sulfonova. The product's categories are intermediates of dyes and pigments and organics. It is beige crystalline powder.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.94; (4)ACD/LogD (pH 7.4): -2.95; (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: 1.61; (13)Molar Refractivity: 45.34 cm3; (14)Molar Volume: 130.7 cm3; (15)Polarizability: 17.97×10-24 cm3; (16)Surface Tension: 61.7 dyne/cm; (17)Rotatable Bond Count: 1; (18)Exact Mass: 187.030314; (19)MonoIsotopic Mass: 187.030314; (20)Topological Polar Surface Area: 88.8; (21)Heavy Atom Count: 12.
The 4-Aminotoluene-3-sulfonic acid can be obtained by p-toluidine which reacts with sulfuric acid, then translocation by high-temperature baking to get crude product. Or translocation sulfonation in the presence of organic solvents to obtain the product. Solvent process route is reasonable, high solvent recovery, and good product quality (purity 98.5%). The yield is above 90%.
The 4-Aminotoluene-3-sulfonic acid can be used as ntermediates of dyes and pigments and in the production of pigment C.I.57: 1. It also can used in many organic synthesis. For example: It reacts with formaldehyde to get 2-dimethylamino-5-methyl-benzenesulfonic acid. This reaction needs reagent H2, catalytic agent Pd/C, and solvent methanol H2O at pressure of 2068.6. The yield is 78%.
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When you are using this chemical, please be cautious about it as the following. It may cause burns and cancer. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must 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 whenever possible.)
People can use the following data to convert to the molecule structure.
1.SMILES: O=S(=O)(O)c1cc(ccc1N)C;
2.InChI: InChI=1/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11).
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 11700mg/kg (11700mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1054, 1986. |