6-Chlorobenzo[d]isoxazole-3-carboxylic acid - ≥96% , CAS No.28691-49-8

CAS: 28691-49-8 Cat. No.: C588575 Molecular Weight: 197.58

GRADE & PURITY ≥96%

Synonyms

1,2-Benzisoxazole-3-carboxylic acid, 6-chloro- | MFCD09027540 | FT-0762032 | J-518607 | AKOS006288834 | Z1198182551 | DS-0767 | 6-CHLOROBENZO[D]ISOXAZOLE-3-CARBOXYLIc acid | DTXSID50716987 | STL555953 | BBL102154 | A876662 | SY107744 | 6-chloro-1,2-benzox

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

1, 2-Benzisoxazole-3-carboxylic acid, 6-chloro- | MFCD09027540 | FT-0762032 | J-518607 | AKOS006288834 | Z1198182551 | DS-0767 | 6-CHLOROBENZO[D]ISOXAZOLE-3-CARBOXYLIc acid | DTXSID50716987 | STL555953 | BBL102154 | A876662 | SY107744 | 6-chloro-1, 2-benzox

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Cl)ON=C2C(=O)O
• IUPAC Name: 6-chloro-1,2-benzoxazole-3-carboxylic acid
• InChIKey: NWWICAZKQSVOGE-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClNO3/c9-4-1-2-5-6(3-4)13-10-7(5)8(11)12/h1-3H,(H,11,12)
• Isomeric SMILES: C1=CC2=C(C=C1Cl)ON=C2C(=O)O
• Molecular Weight: 197.58
• Reaxy-Rn: 165633
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=165633&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Benzenoids Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen 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: 197.570 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 196.988 Da
• Monoisotopic Mass: 196.988 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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