4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-thiazole , CAS No.4771-32-8

CAS: 4771-32-8 Cat. No.: C1025436 PubChem CID: 1510982

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=NC(=CS2)CCl)[N+](=O)[O-]
• IUPAC Name: 4-(chloromethyl)-2-(4-nitrophenyl)-1,3-thiazole
• InChIKey: LFVAPAHRHVOVHQ-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClN2O2S/c11-5-8-6-16-10(12-8)7-1-3-9(4-2-7)13(14)15/h1-4,6H,5H2
• Isomeric SMILES: C1=CC(=CC=C1C2=NC(=CS2)CCl)[N+](=O)[O-]
• PubChem CID: 1510982

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds 2,4-disubstituted thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 2,4-disubstituted 1,3-thiazole - Azole - Thiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organonitrogen compound - Organochloride - Alkyl chloride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

• Molecular Weight: 254.690 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 253.992 Da
• Monoisotopic Mass: 253.992 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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