6-Methylbenzo[d]isoxazol-3(2H)-one - ≥98% , CAS No.66571-26-4

CAS: 66571-26-4 Cat. No.: M194482 Molecular Weight: 149.15

GRADE & PURITY ≥98%

Synonyms

DS-16704 | EN300-318811 | 6-methyl-1,2-benzoxazol-3-one | BDBM23175 | 6-Methyl-benzo[d]isoxazol-3-ol | 6-Methylbenzo[d]isoxazol-3-ol | O11611 | SCHEMBL1100359 | 6-methyl-1,2-benzisoxazol-3(2h)-one | AKOS025396685 | DTXSID10461527 | FT-0699415 | MFCD131805

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DS-16704 | EN300-318811 | 6-methyl-1, 2-benzoxazol-3-one | BDBM23175 | 6-Methyl-benzo[d]isoxazol-3-ol | 6-Methylbenzo[d]isoxazol-3-ol | O11611 | SCHEMBL1100359 | 6-methyl-1, 2-benzisoxazol-3(2h)-one | AKOS025396685 | DTXSID10461527 | FT-0699415 | MFCD131805

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766263
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766263
• Canonical Smiles: CC1=CC2=C(C=C1)C(=O)NO2
• IUPAC Name: 6-methyl-1,2-benzoxazol-3-one
• InChIKey: TZUHTZMWRNXWLN-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO2/c1-5-2-3-6-7(4-5)11-9-8(6)10/h2-4H,1H3,(H,9,10)
• Isomeric SMILES: CC1=CC2=C(C=C1)C(=O)NO2
• Molecular Weight: 149.15
• Reaxy-Rn: 33996067
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33996067&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzisoxazoles
      • Subclass Benzisoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzisoxazoles
• Subclass: Benzisoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazolones
• Alternative Parents: Benzenoids Isoxazoles Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazolone - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Lactam - Azacycle - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzisoxazolones. These are aromatic compounds containing a benzene ring fused to an isoxazolone moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 149.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 149.048 Da
• Monoisotopic Mass: 149.048 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• 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