2-Methylbenzoxazole - ≥98%(GC) , CAS No.95-21-6

CAS: 95-21-6 Cat. No.: M158477 Molecular Weight: 133.15 Beilstein Registry Number: 112297 EC Number: 202-399-9

GRADE & PURITY ≥98%(GC)

Synonyms

2-Methyl-4,5-benzo-oxazole | Benzoxazole, methyl- | InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H | WLN: T56 BN DOJ C1 | SCHEMBL11209434 | SY048477 | AC1636 | AC-19517 | DS-7378 | NSC3824 | NSC-3824 | 2-Methylbenzoxazole, 99% | HY-W038287 | 2-Methylbe

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Methyl-4, 5-benzo-oxazole | Benzoxazole, methyl- | InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H, 1H | WLN: T56 BN DOJ C1 | SCHEMBL11209434 | SY048477 | AC1636 | AC-19517 | DS-7378 | NSC3824 | NSC-3824 | 2-Methylbenzoxazole, 99% | HY-W038287 | 2-Methylbe

Specifications & Purity

≥98%(GC)

Biochemical and Physiological Mechanisms

2-Methylbenzoxazole condenses with aromatic aldehyde having acidic protons during the synthesis of HIV-reverse transcriptase inhibitor L-696, 299. 2-Methylbenzoxazole has been used in synthesis of bis-styryl dyes.

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180341
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180341
• Canonical Smiles: CC1=NC2=CC=CC=C2O1
• IUPAC Name: 2-methyl-1,3-benzoxazole
• InChIKey: DQSHFKPKFISSNM-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
• Isomeric SMILES: CC1=NC2=CC=CC=C2O1
• WGK Germany: 3
• RTECS: DM4850000
• Molecular Weight: 133.15
• Beilstein: 112297
• Reaxy-Rn: 112297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112297&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Heteroaromatic compound - Oxazole - Azole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• External Descriptors: 1,3-benzoxazoles

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

• Solubility: Not miscible in water.
• Sensitivity: Light sensitive;Heat sensitive
• Refractive Index: 1.55
• Flash Point(°F): 167 °F
• Flash Point(°C): 75 °C
• Boil Point(°C): 201 °C
• Melt Point(°C): 5-10 °C
• Molecular Weight: 133.150 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 133.053 Da
• Monoisotopic Mass: 133.053 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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