2-Ethylbenzo[d]oxazole - ≥95% , CAS No.6797-13-3

CAS: 6797-13-3 Cat. No.: E693784 분자식: C₉H₉NO 분자량: 147.17 PubChem CID: 23239

GRADE & PURITY ≥95%

Synonyms

2-ethyl-Benzoxazole

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

2-ethyl-Benzoxazole

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥95%

이름과 식별자

정식 스마일

CCC1=NC2=CC=CC=C2O1

IUPAC Name

2-ethyl-1,3-benzoxazole

InChIKey

YPIFLXOVPCARGI-UHFFFAOYSA-N

INCHI

1S/C9H9NO/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3

이성체 SMILES

CCC1=NC2=CC=CC=C2O1

PubChem CID

23239

분자량

147.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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: 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

화학 및 물리적 특성

• 분자량: 147.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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