HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Aminothiazole
Aminothiazole · 1,3-Thiazol-2-amine · 2-THIAZOLAMINE · aminothiazol · 2-Amino-1,3-thiazole · Abadol · cp1585 · BASEDOL
Identifiers & Physical Properties
| CAS No. | 96-50-4 |
|---|---|
| Molecular formula | C3H4N2S |
| Average molar mass | 100.14 g/mol |
| Monoisotopic mass | 100.00951931 g/mol |
| SMILES | Nc1nccs1 |
| InChIKey | RAIPHJJURHTUIC-UHFFFAOYSA-N |
| PubChem CID | 2155 |
| ChEMBL | CHEMBL344760 |
| ChEBI | CHEBI:40782 |
| EC No. | 202-511-6 |
| DTXSID | DTXSID5024508 |
Chemical & Physical Properties
| XLogP | 0.4 |
|---|---|
| Topological polar surface area | 67.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 0 |
| Heavy atoms | 6 |
| Formal charge | 0 |
| Complexity | 48 |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992)1 M HCl: soluble50mg/mL, clear (dark yellow-brown)100 g/L (20 ºC) |
| Boiling point | Decomposes (NTP, 1992)117 °C (15.002 mmHg) |
| Melting point | 194 °F (NTP, 1992)91-93 °C (lit.) |
| Physical Description | 2-aminothiazole appears as light brown crystals or brown granular solid. (NTP, 1992) |
| Collision Cross Section | 117.2 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]141.48 Ų [M+K]+ [CCS Type: TW114.58 Ų [M+H]+ [CCS Type: TW |
| Autoignition temperature | 212 °F after 3.5 hours (NTP, 1992)600 °C |
| Density | 1.241 (estimate) |
| Bulk density | 600kg/m3 |
| Vapor pressure | <1 hPa (20 °C) |
| Refractive index | 1.5300 (estimate) |
| Flash point | 117°C/15mm |
| Storage conditions | Store below +30°C. |
| pKa (acidity coefficient) | 5.36(at 20℃) |
| Physical state | Crystalline Powder, Grains, Lumps or Flakes |
| Color | Brown |
| pH | 9.6 (100g/l, H2O, 20℃) |
| Merck | 14,479 |
| BRN | 105738 |
| InChI | 1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) |
| InChIKey | RAIPHJJURHTUIC-UHFFFAOYSA-N |
| SMILES | [s]1[c]([nH]cc1)=N |
| LogP (partition coefficient) | 0.380 |
| CAS DataBase Reference | 96-50-4(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 5K8WKN668K |
| NIST Chemistry Reference | 2-Aminothiazole(96-50-4) |
| EPA Substance Registry System | 2-Aminothiazole (96-50-4) |
| UNSPSC Code | 12352116 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P301+P312+P330 |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 22-36-36/37-20/21/22 |
| Safety statements (S) | 26-36/37-39-36 |
| Water hazard class (WGK) | 3 |
| RTECS number | XJ2100000 |
| F | 8-9 |
| Hazard Note | Irritant |
| TSCA inventory status | TSCA listed |
| Customs code | 29341000 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 Oral |
| Toxicity | LD50 orally in Rabbit: 480 mg/kg |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H319 (82.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (31%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 87 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Chemical: 2-ThiazolamineStatus: Active Update: 11-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/216532-Aminothiazole: Does not have an individual approval but may be used under an appropriate group standard |
| Fire hazards | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992) |
| Health hazards | SYMPTOMS: Symptoms of exposure to this compound may include nausea, headache and weakness. It may also cause irritation.ACUTE/CHRONIC HAZARDS: This compound may be harmful by ingestion, inhalation or skin absorption. It may cause irritation. When heated to decomposition, it may emit toxic fumes of carbon monoxide, carbon dioxide, NOx and SOx. (NTP, 1992) |
| Reactive group | Amines, Phosphines, and PyridinesSulfides, Organic |
| Reactivity Profile | 2-AMINOTHIAZOLE reacts violently when nitrated with nitric or nitric-sulfuric acids. It is also incompatible with strong oxidizing agents, strong acids, acid chlorides and acid anhydrides. (NTP, 1992) |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Eye Irrit. 2A (82.8%)STOT SE 3 (31%) |
| Fire fighting | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| First aid | 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 areatake 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 usedif 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) |
| Nonfire spill response | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol 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 refrigerated temperatures and away from mineral acids and bases. (NTP, 1992) |
| Personal Protective Equipment (PPE) | 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) |
| F | 8-9 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | XJ2100000 |
| Customs code | 29341000 |
| Toxicity | LD50 orally in Rabbit: 480 mg/kg |
| Risk statements (R) | 22-36-36/37-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36/37-39-36 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302 |
| REACH registrations | Active |
| Hazard class | Acute Tox. 4 Oral |
| Autoignition temperature | 600 °C |
| GHS precautionary statements | P301+P312+P330 |
Applications & Uses
Uses
antithyroid agent
Uses
Usually used in the synthesis of 2-aminothiazole-modified silica gel，and aslo used in Ulmann coupling with 2-chlorobenzoic acids mediated by ultrasonic irradiation.
Uses
2-Aminothiazole is a heterocyclic amine and is the beginning reagent for the synthesis of many pharmaceutical and agricultural related compounds.
General Description
Light brown crystals or brown granular solid.