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CAS No.: | 2508-19-2 |
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Name: | 2,4,6-TRINITROBENZENESULFONIC ACID |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C6H3 N3 O9 S |
Molecular Weight: | 293.171 |
Synonyms: | 2,4,6-Trinitrobenzene-1-sulfonicacid;2,4,6-Trinitrobenzenesulfonic acid;2,4,6-Trinitrophenylsulfonic acid;NSC 127994;Picryl sulfonic acid;Trinitrobenzenesulfonic acid; |
EINECS: | 219-717-7 |
Density: | 1.984 g/cm3 |
Boiling Point: | °Cat760mmHg |
Flash Point: | °C |
Appearance: | CLEAR TO SLIGHTLY HAZY YELLOW LIQUID |
Hazard Symbols: | A poison. |
Risk Codes: | 61-20/21-36-43 |
Safety: | A poison by rectal route. When heated to decomposition it emits toxic vapors of NOx and SOx. |
Transport Information: | UN 3265 8 |
PSA: | 200.21000 |
LogP: | 3.30830 |
Conditions | Yield |
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Stage #1: 2,4,6-trinitrochlorobenzene With sodium metabisulfite In ethanol for 4h; Reflux; Stage #2: With hydrogenchloride In acetone for 0.25h; | 95% |
With ethanol; sodium sulfite | |
With sodium hydrogensulfite | |
With sodium metabisulfite In ethanol |
Conditions | Yield |
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In water at 50℃; for 0.5h; Darkness; | 98% |
N-acetyl-1,6-anhydromuramyl-L-Ala-γ-D-Glu-L-Lys
2,4,6-trinitrobenzensulfonate
N-acetyl-1,6-anhydromuramyl-L-Ala-γ-D-Glu-[N-ε-(2,4,6-trinitrophenyl)-L-lysine]
Conditions | Yield |
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In methanol; water at 37℃; for 3h; pH=9.5; carbonate buffer; | 97% |
2,4,6-trinitrobenzensulfonate
Conditions | Yield |
---|---|
92% |
2,4,6-trinitrobenzensulfonate
Conditions | Yield |
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80% |
iodine tris(trifluoroacetate)
Pentafluorobenzene
2,4,6-trinitrobenzensulfonate
Conditions | Yield |
---|---|
In trifluoroacetic acid 1.) 0 deg C, 1 h, 2.) RT, 72 h; | 75% |
Conditions | Yield |
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Stage #1: D-Tyr-Val-Gly; 2,4,6-trinitrobenzensulfonate With triethylamine In methanol; water Darkness; Stage #2: With hydrogenchloride In methanol; water pH=2; | 50% |
Conditions | Yield |
---|---|
In water for 0.5h; Ambient temperature; pH 9.0; | 35% |
[Sb(μ2-oxo)(phenyl)3]2
2,4,6-trinitrobenzensulfonate
Conditions | Yield |
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With 2,2-dimethoxypropane In acetone suspending of Sb-compd. and sulfonic acid in acetone (room temp.), addn. of dimethoxypropane, stirring (12 h); partial evapn. (vac.), filtration, washing (ether); | 32% |
Conditions | Yield |
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With pyridine In water at 70℃; for 0.333333h; | 29% |
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The 2,4,6-Trinitrobenzenesulfonic Acid, with the CAS registry number 2508-19-2, is also known as Trinitrobenzenesulfonic acid;2,4,6-
Dinitrobenzenesulfonate;2,4,6-Trinitrobenzene-1-sulfonic acid;2,4,6-Trinitrobenzenesulfonic acid.It belongs to the product categories of Combinatorial Chemistry;Detection of Amines for Primary Amines;Synthetic Organic Chemistry.Its EINECS number is 219-717-7. What's more,Its systematic name is 2,4,6-Trinitrobenzenesulfonic Acid.It is a reagent that is used to neutralize peptide terminal amino groups.The 2,4,6-Trinitrobenzenesulfonic Acid is soluble in water. Solution exhibits a strong acidic reaction.A detonating explosive substance derived from an organic sulfonic acid. Primary hazard is blast of an instantaneous explosion, not flying projectiles or fragments. Under prolonged exposure to fire or heat the containers may explode violently.
2,4,6-Trinitrobenzenesulfonic acid is a nitroaryl oxidizing acid. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
Physical properties about 2,4,6-Trinitrobenzenesulfonic Acid are:(1)ACD/LogP: -0.828; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.33; (4)ACD/LogD (pH 7.4): -4.33; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.67; (13)Molar Refractivity: 55.202 cm3; (14)Molar Volume: 147.735 cm3.
The 2,4,6-Trinitrobenzenesulfonic acid is harmful and toxic if swallowed .and dangers by inhalation and in contact with skin.It is highly flammable ,explosive when dry.and causes burns.It is irritating to eyes and skin. and may cause harm to the unborn child.When you use it, wear suitable protective clothing, gloves and eye/face protection,Keep away from sources of ignition - No smoking,avoid exposure - obtain special instruction before use .In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES:O=S(=O)(O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O;
(2)Std. InChI:InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18);
(3)Std. InChIKey:NHJVRSWLHSJWIN-UHFFFAOYSA-N.