3-p-Tolylisoxazole - ≥95% , CAS No.13271-86-8

CAS: 13271-86-8 Cat. No.: I166978 Formula: C₁₀H₉NO Peso molecolare: 159.18

GRADE & PURITY ≥95%

Synonyms

BRTGAZAKSSGEBJ-UHFFFAOYSA-N | 3-p-Tolylisoxazole, AldrichCPR | p-tolylisoxazole | SCHEMBL4799697 | MFCD08446382 | DTXSID60467175 | 3-(p-Tolyl)isoxazole | AKOS006281440 | 3-p-Tolylisoxazole | FT-0691915 | 3-(4-methylphenyl)isoxazole | Isoxazole, 3-(4-methy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

BRTGAZAKSSGEBJ-UHFFFAOYSA-N | 3-p-Tolylisoxazole, AldrichCPR | p-tolylisoxazole | SCHEMBL4799697 | MFCD08446382 | DTXSID60467175 | 3-(p-Tolyl)isoxazole | AKOS006281440 | 3-p-Tolylisoxazole | FT-0691915 | 3-(4-methylphenyl)isoxazole | Isoxazole, 3-(4-methy

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC1=CC=C(C=C1)C2=NOC=C2
• IUPAC Name: 3-(4-methylphenyl)-1,2-oxazole
• InChIKey: BRTGAZAKSSGEBJ-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO/c1-8-2-4-9(5-3-8)10-6-7-12-11-10/h2-7H,1H3
• Isomeri SMILES: CC1=CC=C(C=C1)C2=NOC=C2
• Peso molecolare: 159.18
• Reaxy-Rn: 1072572
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072572&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - Heteroaromatic compound - Isoxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 159.180 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 159.068 Da
• Monoisotopic Mass: 159.068 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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