4-(2,4-Dichlorophenyl)-2-fluorophenol - ≥97% , CAS No.1261891-04-6

CAS: 1261891-04-6 Cat. No.: D1253545 분자식: C₁₂H₇Cl₂FO 분자량: 257.09 PubChem CID: 53219616

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• 정식 스마일: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)F)O
• IUPAC Name: 4-(2,4-dichlorophenyl)-2-fluorophenol
• InChIKey: PBUGWWVOYDZJLV-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl2FO/c13-8-2-3-9(10(14)6-8)7-1-4-12(16)11(15)5-7/h1-6,16H
• 이성체 SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)F)O
• PubChem CID: 53219616
• 분자량: 257.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: O-fluorophenols Dichlorobenzenes Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - 1,3-dichlorobenzene - 2-halophenol - 2-fluorophenol - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Aryl chloride - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
• 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: 257.079 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 255.986 Da
• Monoisotopic Mass: 255.986 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 239.000
• 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