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| CAS No.: | 7474-78-4 |
|---|---|
| Name: | 3,4-Diaminobenzenesulfonic acid |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C6H8N2O3S |
| Molecular Weight: | 188.207 |
| Synonyms: | 3,4-Diaminobenzenesulfonicacid;NSC 401086; |
| EINECS: | 231-274-1 |
| Density: | 1.611 g/cm3 |
| Melting Point: | -12 °C |
| Boiling Point: | 178-179 °C 3 mm Hg(lit.) |
| Flash Point: | >230 °F |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 114.79000 |
| LogP: | 2.34090 |
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Specification
This chemical is called 3,4-Diaminobenzenesulfonic acid. It can also be named as Benzenesulfonic acid, 3,4-diamino-. With the CAS registry number of 7474-78-4, its product category is Intermediates of Dyes and Pigments . Additionally, this chemical is soluble in hexane, toluene, ethanol and acetone.
Other characteristics of the 3,4-Diaminobenzenesulfonic acid can be summarised as followings: (1)ACD/LogP: -1.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.09; (4)ACD/LogD (pH 7.4): -5.14; (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: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.23 Å2; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 44.33 cm3; (15)Molar Volume: 116.7 cm3; (16)Polarizability: 17.57×10-24cm3; (17)Surface Tension: 86.5 dyne/cm; (18)Density: 1.611 g/cm3.
Uses of this chemical: The 3,4-Diaminobenzenesulfonic acid could react with 2-carboxy-4,6-diphenylpyrylium perchlorate, and obtain the C24H17N2O4S(1+)*ClO4(1-). This reaction needs the solvent of acetic acid. The yield is 55.7 %. In addition, this reaction should be taken for 1 hour.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(O)c1cc(N)c(N)cc1
2.InChI: InChI=1/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
3.InChIKey: FKSRSWQTEJTBMI-UHFFFAOYAN