(2-Chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzenecarboxylate - ≥90% , CAS No.672949-89-2

CAS: 672949-89-2 Cat. No.: C1244992 Molecular Weight: 298.7 PubChem CID: 3524597

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)OCC2=CN=C(S2)Cl)[N+](=O)[O-]
• IUPAC Name: (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate
• InChIKey: OKDAXXUCUMQSNY-UHFFFAOYSA-N
• INCHI: 1S/C11H7ClN2O4S/c12-11-13-5-9(19-11)6-18-10(15)7-1-3-8(4-2-7)14(16)17/h1-5H,6H2
• Isomeric SMILES: C1=CC(=CC=C1C(=O)OCC2=CN=C(S2)Cl)[N+](=O)[O-]
• PubChem CID: 3524597
• Molecular Weight: 298.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 2,5-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic salts Organic oxides Organooxygen compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - 2,5-disubstituted 1,3-thiazole - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 298.700 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 297.982 Da
• Monoisotopic Mass: 297.982 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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