2-Fluorophenol - analytical standard , CAS No.367-12-4

CAS: 367-12-4 Cat. No.: F123547 分子式: C₆H₅FO 分子量: 112.1 Beilstein Registry Number: 1905112 EC番号: 206-681-2

GRADE & PURITY Analytical standard

Synonyms

EN300-19239 | I9OW1NLY9R | F0001-1049 | NSC10294 | NSC-10294 | Phenol, 2-fluoro-; Phenol, o-fluoro- (6CI,7CI,8CI); 2-Fluorophenol; 1-Fluoro-2-hydroxybenzene; NSC 10294; o-Fluorophenol | Tox21_202915 | 2-Fluorophenol, analytical standard | 1-Fluoro-2-hydro

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

EN300-19239 | I9OW1NLY9R | F0001-1049 | NSC10294 | NSC-10294 | Phenol, 2-fluoro-; Phenol, o-fluoro- (6CI,7CI,8CI); 2-Fluorophenol; 1-Fluoro-2-hydroxybenzene; NSC 10294; o-Fluorophenol | Tox21_202915 | 2-Fluorophenol, analytical standard | 1-Fluoro-2-hydro

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528756469
• カノニカル・スマイル: C1=CC=C(C(=C1)O)F
• IUPAC Name: 2-fluorophenol
• InChIKey: HFHFGHLXUCOHLN-UHFFFAOYSA-N
• INCHI: 1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H
• 異性体SMILES: C1=CC=C(C(=C1)O)F
• WGKドイツ: 3
• RTECS: SL4530000
• UN番号: 1993
• 包装グループ: I
• 分子量: 112.1
• Beilstein: 1905112
• Reaxy-Rn: 1905112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905112&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 O-fluorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: O-fluorophenols
• Alternative Parents: Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as o-fluorophenols. These are fluorophenols carrying a iodine at the C2 position of the benzene ring.
• 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

作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.511
• 引火点（°C）: 47°C
• 沸点（°C）: 171-172°C
• 融点（°C）: 14°C-16°C
• 分子量: 112.100 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.032 Da
• Monoisotopic Mass: 112.032 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.900
• 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

参考文献

1. Li Zhijun, Zhang Mingyang, Zhang Lili, Dong Xiuli, Leng Leipeng, Horton J. Hugh, Wang Jun.  (2021)  Engineering the atomic interface of porous ceria nanorod with single palladium atoms for hydrodehalogenation reaction.  Nano Research,  15  (2): (1338-1346).  [PMID:] [10.1007/s12274-021-3662-y]