4-Methyl-2-phenyl-1,3-thiazole-5-carbonyl chloride - ≥97% , CAS No.54001-18-2

CAS: 54001-18-2 Cat. No.: M344458 Molecular Weight: 237.71 EC Number: 692-397-8

GRADE & PURITY ≥97%

Synonyms

SCHEMBL892990 | ZQWZVEKZFVCSNY-UHFFFAOYSA-N | 4-Methyl-2-phenyl-thiazole-5-carbonyl chloride | 4-Methyl-2-phenylthiazole-5-carbonyl chloride | 5-(Chlorocarbonyl)-4-methyl-2-phenyl-1,3-thiazole | DTXSID90379818 | TD8059 | 4-methyl-2-phenyl-1,3-thiazole-5-c

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL892990 | ZQWZVEKZFVCSNY-UHFFFAOYSA-N | 4-Methyl-2-phenyl-thiazole-5-carbonyl chloride | 4-Methyl-2-phenylthiazole-5-carbonyl chloride | 5-(Chlorocarbonyl)-4-methyl-2-phenyl-1, 3-thiazole | DTXSID90379818 | TD8059 | 4-methyl-2-phenyl-1, 3-thiazole-5-c

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)Cl
• IUPAC Name: 4-methyl-2-phenyl-1,3-thiazole-5-carbonyl chloride
• InChIKey: ZQWZVEKZFVCSNY-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClNOS/c1-7-9(10(12)14)15-11(13-7)8-5-3-2-4-6-8/h2-6H,1H3
• Isomeric SMILES: CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)Cl
• Molecular Weight: 237.71
• Reaxy-Rn: 4946525
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4946525&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: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4,5-trisubstituted thiazoles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Acyl chloride - Acyl halide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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

• Melt Point(°C): 121-122° C
• Molecular Weight: 237.710 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.002 Da
• Monoisotopic Mass: 237.002 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• 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: 1