Basic information
- Standard SMILES
Nc1nccs1- InChIKey
RAIPHJJURHTUIC-UHFFFAOYSA-N- Molecular formula
- C3H4N2S
- Average molar mass
- 100.14 g/mol
- Monoisotopic mass
- 100.00951931
Names & identifiers
- Preferred name
- 2-Aminothiazole
- IUPAC
- 1,3-thiazol-2-amine
- English name
- 2-Aminothiazole
- Molecular formula
- C3H4N2S
- Molecular weight
- 100.14
Names & synonyms
Show more names
Database identifiers
- CAS
96-50-4- PubChem CID
- 2155
- DTXSID
DTXSID5024508- ChEMBL
CHEMBL344760- ChEBI
CHEBI:40782- UNII
- 5K8WKN668K
- EC Number
- 202-511-6
- Nikkaji
- J3.972A
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 48
Experimental & physicochemical properties
Collision Cross Section
117.2 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
141.48 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];114.58 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 91 · 91-93 °C (lit.)
- Boiling point
- 117 °C · 117 °C (15.002 mmHg)
- Density
- 1.241 · 1.241 (estimate)
- bulk density
- 600 kg/m3 · 600kg/m3
- vapor pressure
- 1 hPa · <1 hPa (20 °C)
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 117 °C/15mm · 117°C/15mm
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 1 M · 1 M HCl: soluble50mg/mL, clear (dark yellow-brown)
- pka
- 5.36 · 5.36(at 20℃)
- form
- Crystalline Powder, Grains, Lumps or Flakes
- color
- Brown
- PH
- 9.6 · 9.6 (100g/l, H2O, 20℃)
- Water Solubility
- 100 g/L · 100 g/L (20 ºC)
- Merck
- 14 · 14,479
- BRN
- 105738 · 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
- 0.38 · 0.380
- CAS DataBase Reference
- 96 · 96-50-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 K8WKN668K · 5K8WKN668K
- NIST Chemistry Reference
- 2 · 2-Aminothiazole(96-50-4)
- EPA Substance Registry System
- 2 · 2-Aminothiazole (96-50-4)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36-36/37-20/21/22
- Safety Statements
- 26 · 26-36/37-39-36
- WGK Germany
- 3 · 3
- RTECS
- 2100000 · XJ2100000
- F
- 8 · 8-9
- Autoignition Temperature
- 600 °C · 600 °C
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29341000 · 29341000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 orally · LD50 orally in Rabbit: 480 mg/kg
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (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 exposure; Respiratory 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.
Hazard information
Regulatory Information
Chemical: 2-Thiazolamine
Status: Active Update: 11-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21653
2-Aminothiazole: Does not have an individual approval but may be used under an appropriate group standard
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)
Safety & protection
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 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)
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)
Regulatory information
Regulatory Information
Chemical: 2-Thiazolamine
Status: Active Update: 11-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21653
2-Aminothiazole: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 8-9
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XJ2100000
- hs_code
- 29341000
- Toxicity
- LD50 orally in Rabbit: 480 mg/kg
- risk_code
- 22-36-36/37-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-39-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Autoignition Temperature
- 600 °C
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Uses & manufacturing
Applications
Usesantithyroid agent
UsesUsually used in the synthesis of 2-aminothiazole-modified silica gel,and aslo used in Ulmann coupling with 2-chlorobenzoic acids mediated by ultrasonic irradiation.
Uses2-Aminothiazole is a heterocyclic amine and is the beginning reagent for the synthesis of many pharmaceutical and agricultural related compounds.
General DescriptionLight brown crystals or brown granular solid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: A primary amino compound that is 1,3-thiazole substituted by an amino group at position 2.
Related reactions
Linked notes
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