4-Fluorobenzo[d]thiazole-2-carboxylic acid - ≥95% , CAS No.479028-70-1

CAS: 479028-70-1 Cat. No.: F193539 Molecular Weight: 197.19

GRADE & PURITY ≥95%

Synonyms

4-fluorobenzo[d]thiazole-2-carboxylic acid | 4-Fluorobenzothiazole-2-carboxylic acid | A827370 | 2-BENZOTHIAZOLECARBOXYLIC ACID,4-FLUORO- | AKOS006309038 | J-515398 | A15590 | 2-Benzothiazolecarboxylicacid,4-fluoro-(9CI) | 4-fluoranyl-1,3-benzothiazole-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-fluorobenzo[d]thiazole-2-carboxylic acid | 4-Fluorobenzothiazole-2-carboxylic acid | A827370 | 2-BENZOTHIAZOLECARBOXYLIC ACID, 4-FLUORO- | AKOS006309038 | J-515398 | A15590 | 2-Benzothiazolecarboxylicacid, 4-fluoro-(9CI) | 4-fluoranyl-1, 3-benzothiazole-2-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C2C(=C1)SC(=N2)C(=O)O)F
• IUPAC Name: 4-fluoro-1,3-benzothiazole-2-carboxylic acid
• InChIKey: KFFJBGWTRIOOEN-UHFFFAOYSA-N
• INCHI: 1S/C8H4FNO2S/c9-4-2-1-3-5-6(4)10-7(13-5)8(11)12/h1-3H,(H,11,12)
• Isomeric SMILES: C1=CC(=C2C(=C1)SC(=N2)C(=O)O)F
• Molecular Weight: 197.19
• Reaxy-Rn: 22458461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22458461&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Thiazolecarboxylic acids and derivatives Benzenoids Aryl fluorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Thiazolecarboxylic acid or derivatives - Aryl fluoride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 197.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 196.995 Da
• Monoisotopic Mass: 196.995 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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