Anthranil - ≥98%(GC) , CAS No.271-58-9

CAS: 271-58-9 Cat. No.: A151655 分子式: C₇H₅NO 分子量: 119.12 Beilstein Registry Number: 27(4)1068 EC番号: 205-980-5

グレード＆純度 ≥98%(GC)

Synonyms

SCHEMBL175342 | AKOS005255306 | InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5 | NCIOpen2_002087 | T70698 | EINECS 205-980-5 | DTXSID00181565 | SY051668 | 2,1-benzoxazole | NSC99331 | NSC-99331 | UNII-58GQ20G9W6 | Benz(c)isoxazole | Anthranil, 99% | 2,1-Benzi

Storage

Argon charged,Room temperature

Shipped In

Normal

仕様

同義語

SCHEMBL175342 | AKOS005255306 | InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5 | NCIOpen2_002087 | T70698 | EINECS 205-980-5 | DTXSID00181565 | SY051668 | 2,1-benzoxazole | NSC99331 | NSC-99331 | UNII-58GQ20G9W6 | Benz(c)isoxazole | Anthranil, 99% | 2,1-Benzi

仕様と純度

≥98%(GC)

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

パブケム・シド

504754163

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504754163

カノニカル・スマイル

C1=CC2=CON=C2C=C1

IUPAC Name

2,1-benzoxazole

InChIKey

FZKCAHQKNJXICB-UHFFFAOYSA-N

INCHI

1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H

異性体SMILES

C1=CC2=CON=C2C=C1

WGKドイツ

3

分子量

119.12

Beilstein

27(4)1068

Reaxy-Rn

2222

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2222&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Heteroaromatic compound - Isoxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• External Descriptors: mancude organic heterobicyclic parent - 2,1-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

作用メカニズム

化学的性質と物理的性質

• 感度: air sensitive
• 屈折率: 1.58
• 引火点（°F）: 201.2 °F
• 引火点（°C）: 94°C(lit.)
• 沸点（°C）: 101°C/15mmHg(lit.)
• 分子量: 119.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 119.037 Da
• Monoisotopic Mass: 119.037 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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