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

CAS: 95-21-6 Cat. No.: M158477 Formula: C₈H₇NO Peso molecolare: 133.15 Beilstein Registry Number: 112297 Numero EC: 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

Sinonimi

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

Specifiche e purezza

≥98%(GC)

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Protected from light,Argon charged,Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

488180341

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180341

Sorrisi canonici

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

Isomeri SMILES

CC1=NC2=CC=CC=C2O1

WGK Germania

3

RTECS

DM4850000

Peso molecolare

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
    • Classe Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Not miscible in water.
• Sensibilità: Light sensitive;Heat sensitive
• Indice di rifrazione: 1.55
• Punto di infiammabilità (°F): 167 °F
• Punto di infiammabilità (°C): 75 °C
• Punto di ebollizione (°C): 201 °C
• Punto di fusione (°C): 5-10 °C
• Peso molecolare: 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