4-(4-Ethoxy-2-methylphenyl)-3-fluorophenol - ≥97% , CAS No.1261998-20-2

CAS: 1261998-20-2 Cat. No.: E957807 分子式: C₁₅H₁₅FO₂ 分子量: 246.28 PubChem CID: 53219539

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: CCOC1=CC(=C(C=C1)C2=C(C=C(C=C2)O)F)C
• IUPAC Name: 4-(4-ethoxy-2-methylphenyl)-3-fluorophenol
• InChIKey: IHEWVZZGMJNCIQ-UHFFFAOYSA-N
• INCHI: 1S/C15H15FO2/c1-3-18-12-5-7-13(10(2)8-12)14-6-4-11(17)9-15(14)16/h4-9,17H,3H2,1-2H3
• 異性体SMILES: CCOC1=CC(=C(C=C1)C2=C(C=C(C=C2)O)F)C
• PubChem CID: 53219539
• 分子量: 246.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers M-fluorophenols Toluenes Fluorobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Phenoxy compound - Phenol ether - 3-fluorophenol - 3-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Toluene - Phenol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Ether - Organic oxygen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

化学的性質と物理的性質

• 分子量: 246.280 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 246.106 Da
• Monoisotopic Mass: 246.106 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 259.000
• 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