[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanol , CAS No.317319-22-5

CAS: 317319-22-5 Cat. No.: C1067264 Molecular Weight: 239.73 PubChem CID: 2763692

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CO
• IUPAC Name: [2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanol
• InChIKey: QUSDORIJKAETMR-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNOS/c1-7-10(6-14)15-11(13-7)8-2-4-9(12)5-3-8/h2-5,14H,6H2,1H3
• Isomeric SMILES: CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CO
• PubChem CID: 2763692
• Molecular Weight: 239.73

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: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Chlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Alcohol - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 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

• Melt Point(°C): 146-148°
• Molecular Weight: 239.720 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.017 Da
• Monoisotopic Mass: 239.017 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 209.000
• 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