2-Amino-6-nitrobenzothiazole
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2-Amino-6-nitrobenzothiazole
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CAS No:
6285-57-0
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Formula:
C7H5N3O2S
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Chemical Name:
2-Amino-6-nitrobenzothiazole
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Synonyms:
2-Benzothiazolamine,6-nitro-;Benzothiazole,2-amino-6-nitro-;6-Nitro-2-benzothiazolamine;2-Amino-6-nitrobenzothiazole;6-Nitro-2-aminobenzothiazole;6-Nitro-2-benzothiazolylamine;6-Nitro-1,3-benzothiazol-2-ylamine;NSC 10794;NSC 62341;NSC 62980;2-Amino-6-nitro-1,3-benzothiazole;SKA 4;6-Nitrobenzothiazol-2-amine;6-Nitrobenzo[d]thiazol-2-amine;6-Nitrobenzothiazole-2-ylamine
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CAS No:
Description
yellow crystalline powder
2-amino-6-nitrobenzothiazole appears as orange crystals or yellow powder. (NTP, 1992)
2-amino-6-nitrobenzothiazole appears as orange crystals or yellow powder. (NTP, 1992)
2-Amino-6-nitrobenzothiazole Basic Attributes
195.2
195.20
228-513-7
4321510DG9
62980|62341|10794
2811
DTXSID3024491
29342080
Characteristics
113
2.1
2-amino-6-nitrobenzothiazole appears as orange crystals or yellow powder. (NTP, 1992)
1.6±0.1 g/cm3
249 °C
411.7°C at 760 mmHg
202.8±26.5 °C
1.798
less than 1 mg/mL at 66° F (NTP, 1992)
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Insoluble in water.
Amines, Phosphines, and Pyridines
2-AMINO-6-NITROBENZOTHIAZOLE is incompatible with strong oxidizing agents and strong acids. (NTP, 1992)
Safety Information
III
6.1
UN 2811 6.1/PG 3
2
20/21/22-36/37/38
26-36-36/37/39
DL0865000
Xn,Xi
Stable under normal temperatures and pressures.
P261-P280-P305 + P351 + P338
H302 + H312 + H332-H315-H319-H335
Flash point data for this compound are not available; however, it is probably combustible. (NTP, 1992)
|Warning|H302 (97.73%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. SPILL: Increase, in the downwind direction, as necessary, the isolation distance shown above. FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2016)
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should store this chemical under ambient temperatures, and keep it away from oxidizing materials. (NTP, 1992)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Drug Information
SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. ACUTE/CHRONIC HAZARDS: This chemical may be harmful by inhalation, ingestion or skin absorption. It may cause eye, skin, mucous membrane and upper respiratory tract irritation. When heated to decomposition, it may emit toxic fumes of carbon monoxide, carbon dioxide, NOx and SOx. (NTP, 1992)
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
2-Amino-6-nitrobenzothiazole Use and Manufacturing
General procedure: A solution of substituted aniline (2 mmol) in acetonitrile (15 ml) was added to a solution of KSCN (8 mmol) in acetonitrile (15 ml). Then, 0.06 g (30 mol percent BF3) of nano-BF3/SiO2 was added to the mixture, then was placed in a freezing mixture of ice and salt and mechanically stirred for 30 min. Then, bromine (4 mmol, 0.2 ml) in acetonitrile (3 ml) as solvent was added from a dropping funnel at such a rate that the temperature never rose beyond 0°C. After all the bromine was added at 60 min, the solution was stirred for 4 h at room temperature. The progress of the reaction was monitored by TLC. Then, the mixture was poured into water with stirring and the mixture was heated to 70°C on a steam bath and filtered hot to remove the catalyst and the recovered catalyst was washed with acetone and reused in the reaction. The filtrate was neutralized with 10 percent NaOH solution and the precipitate was collected on a filter, dried and recrystallized from ethanol (10 ml) to afford the corresponding products. All of the 2-aminobenzothiazole products were identified by physical and spectroscopic data as reported below, compared and contrasted with authentic samples.#10;Spectral data for selected products#10;6-Bromo-1, 3-benzothiazol-2-amine (2e) Yellow solid; Yield = 93 percent; m.p. =202–204°C; (m.p. = 203°C), FT-IR (KBr)/t(cm-1): 3315, 3012, 2835, 1580, 1476, 1261, 920, 742, 512. 1H NMR (400 MHz, CDCl3)/d ppm: 5.44 (s, 2H, NH2) 7.4–7.5 (d, 2H, Ar–H), 7.71 (s, 1H, Ar–H); 13C NMR/(100 MHz, DMSO-d6)/d ppm: 119, 120.9, 125.15, 126.07, 133.1, 152.15, 167.75.#10;General procedure: A mixture of 0.1 mol of 4-substituted aniline and 0.1 mol of Potassium thiocyanate (KCNS) in 100 ml glacial acetic acid (AcOH) was cooled in an ice bath and stirred for 10-20 min, and then 0.1 mol bromine in glacial acetic acid was added dropwise at such a rate to keep the temperature below 10 °C throughout the addition. The reaction mixture was stirred at room temperature for 2-4 h, the hydrobromide (HBr) salt thus separated out was filtered, washed with acetic acid, dried, dissolved in hot water and basified to pH 11.0 with ammonia solution (NHGeneral procedure: Arylamine (0.1 mol) and potassiumthiocyanate (0.4 mol) were dissolved in glacial aceticacid (40 mL) and cooled. Bromine (0.04 mol) mixed withglacial acetic acid (24 mL) was added from droppingfunnel at such a rate that temperature does not rise beyond5–6°C. After all bromine had been added, the solutionwas stirred with glass rod for an additional 2 h at lowtemperature. The mixture was allowed to stand overnight, during which period orange-yellow precipitates get settledat the bottom. Water was added and slurry formed washeated at 850°C on steam bath for 20 min and fi ltered hot.The fi ltrate was cooled and neutralised with ammoniasolution to pH 6. Yellow precipitates obtained werecollected, washed with water and recrystallized frombenzene to get crystals of 1, 3-benzothiazol-2-amine andits derivatives 1-3 [21, 22].General procedure: An appropriately p-substituted aniline (0.1 mol) and potassiumthiocyanate (KCNS, 9.718 g, 0.1 mol) were dissolvedin 100 mL of glacial acetic acid (AcOH), cooled inice–salt mixture and stirred mechanically, while a solutionof bromine (15.980 g, 0.1 mol) in AcOH (20 mL)was slowly added drop by drop (Palkar et al. 2010).External cooling was applied throughout the process to keepthe temperature below 10 °C and the stirring was continuedfor 30 min. After all of the bromine had been added, thesolution was stirred for 2 h below room temperature and atroom temperature for 10 h. It was then allowed to standovernight during which the precipitate of imino-benzo[d]thiazole hydrobromide salt thus separated out was filtered, washed with acetic acid, dried, dissolved in hot water andbasified to pH 11.0 with ammonia solution (NH4OH) andthe resulting precipitate was filtered, washed with water anddried to get the desired products 2-amino-6-substitutedbenzo[d]thiazole (1a–d). The progress of the reaction wasmonitored by TLC using acetone (20percent) in toluene solvent.
Used as disperse dye and azo dye intermediate
2-Benzothiazolamine, 6-nitro-: ACTIVE
Computed Properties
Molecular Weight:195.20
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Exact Mass:195.01024758
Monoisotopic Mass:195.01024758
Topological Polar Surface Area:113
Heavy Atom Count:13
Complexity:220
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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