5-(4-Methylphenyl)isoxazole-3-carboxylic acid - ≥97% , CAS No.33282-21-2

CAS: 33282-21-2 Cat. No.: M169638 Molecular Weight: 203.19 EC Number: 622-760-8

GRADE & PURITY ≥97%

Synonyms

MFCD04969583 | J-019125 | BBL013071 | DTXSID00359585 | EN300-83699 | FT-0698258 | 5-(4-Methylphenyl)isoxazole-3-carboxylic acid | 5-(p-Tolyl)isoxazole-3-carboxylic acid | DDCNRVJWVNUYDO-UHFFFAOYSA-N | 5-(4-METHYLPHENYL)-3-ISOXAZOLECARBOXYLIC ACID | AKOS00

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD04969583 | J-019125 | BBL013071 | DTXSID00359585 | EN300-83699 | FT-0698258 | 5-(4-Methylphenyl)isoxazole-3-carboxylic acid | 5-(p-Tolyl)isoxazole-3-carboxylic acid | DDCNRVJWVNUYDO-UHFFFAOYSA-N | 5-(4-METHYLPHENYL)-3-ISOXAZOLECARBOXYLIC ACID | AKOS00

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 488191689
• Canonical Smiles: CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)O
• IUPAC Name: 5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid
• InChIKey: DDCNRVJWVNUYDO-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-6H,1H3,(H,13,14)
• Isomeric SMILES: CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)O
• WGK Germany: 2
• Molecular Weight: 203.19
• Reaxy-Rn: 1074797
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1074797&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - Azole - Isoxazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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: 203.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• 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