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

CAS: 367-12-4 Cat. No.: F123547 분자식: C₆H₅FO 분자량: 112.1 Beilstein Registry Number: 1905112 EC 번호: 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

동의어

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

사양 및 순도

analytical standard

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 528756469
• 정식 스마일: 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
• 이성체 SMILES: C1=CC=C(C(=C1)O)F
• WGK 독일: 3
• RTECS: SL4530000
• UN 번호: 1993
• 포장 그룹: I
• 분자량: 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
    • 분류 Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 O-fluorophenols

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

작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.511
• 발화점(°C): 47°C
• 끓는점(°C): 171-172°C
• 녹는점(°C): 14°C-16°C
• 분자량: 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

참고 문헌

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]