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

CAS: 4568-71-2 Cat. No.: B109624 Molecular Weight: 269.79 Beilstein Registry Number: 3788921 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194091
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194091
• Canonical Smiles: 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
• Isomeric SMILES: CC1=C(SC=[N+]1CC2=CC=CC=C2)CCO.[Cl-]
• WGK Germany: 3
• Molecular Weight: 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
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 142-144°C
• Molecular Weight: 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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