3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride - ≥98% , CAS No.4568-71-2

CAS: 4568-71-2 Cat. No.: B109624 Peso molecular: 269.79 Beilstein Registry Number: 3788921 Número EC: 224-947-6

GRADE & PURITY ≥98%

Synonyms

3-Benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride | B1224 | 3-benzyl-5-(2- hydroxyethyl)-4-methylthiazolium chloride | EN300-7355556 | 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol;hydrochloride | J-640170 | 2-(3-benzyl-4-methyl-1,3-th

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Benzyl-5-(2-hydroxyethyl)-4-methyl-1, 3-thiazol-3-ium chloride | B1224 | 3-benzyl-5-(2- hydroxyethyl)-4-methylthiazolium chloride | EN300-7355556 | 2-(3-benzyl-4-methyl-1, 3-thiazol-3-ium-5-yl)ethanol;hydrochloride | J-640170 | 2-(3-benzyl-4-methyl-1, 3-th

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488194091
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194091
• Sonrisas canónicas: CC1=C(SC=[N+]1CC2=CC=CC=C2)CCO.[Cl-]
• IUPAC Name: 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol;chloride
• InChIKey: IWSVLBKHBJGMAA-UHFFFAOYSA-M
• INCHI: 1S/C13H16NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,10,15H,7-9H2,1H3;1H/q+1;/p-1
• Isómeros SMILES: CC1=C(SC=[N+]1CC2=CC=CC=C2)CCO.[Cl-]
• WGK Alemania: 3
• Peso molecular: 269.79
• Beilstein: 3788921
• Reaxy-Rn: 3788921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3788921&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 4,5-disubstituted thiazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4,5-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in water.
• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 142-144°C
• Peso molecular: 269.790 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 269.064 Da
• Monoisotopic Mass: 269.064 Da
• Topological Polar Surface Area: 52.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 206.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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