3,5-Difluorophenol - ≥98% , CAS No.2713-34-0

CAS: 2713-34-0 Cat. No.: D122596 分子式: F₂C₆H₃OH 分子量: 130.09 Beilstein Registry Number: 2078616 EC番号: 608-047-4

GRADE & PURITY ≥98%

Synonyms

DTXSID10181596 | Z384970618 | 3,5-diflourophenol | Phenol,3,5-difluoro | CPD-5411 | InChI=1/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | SCHEMBL156265 | MFCD00002255 | 3,5-difluorphenol | 3,5-difiuorophenol | 3,5difluorophenol | 3,5-Difluorophenol | 3,5-difluor

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

同義語

DTXSID10181596 | Z384970618 | 3,5-diflourophenol | Phenol,3,5-difluoro | CPD-5411 | InChI=1/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | SCHEMBL156265 | MFCD00002255 | 3,5-difluorphenol | 3,5-difiuorophenol | 3,5difluorophenol | 3,5-Difluorophenol | 3,5-difluor

仕様と純度

≥98%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 508808664
• カノニカル・スマイル: C1=C(C=C(C=C1F)F)O
• IUPAC Name: 3,5-difluorophenol
• InChIKey: HJSSBIMVTMYKPD-UHFFFAOYSA-N
• INCHI: 1S/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• 異性体SMILES: C1=C(C=C(C=C1F)F)O
• WGKドイツ: 3
• 分子量: 130.09
• Beilstein: 2078616
• Reaxy-Rn: 2078616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2078616&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: M-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: 3-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 m-fluorophenols. These are fluorophenols carrying a iodine at the C3 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

関連ターゲット（人間）

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

Discover Target: CA9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA3 Tclin Carbonic anhydrase III (753 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA5B Tclin Carbonic anhydrase VB (957 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ca13 Carbonic anhydrase XIII (322 Activities)

Discover Target: Ca13

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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作用メカニズム

化学的性質と物理的性質

• 感度: Air Sensitive
• 引火点（°F）: 159.8 °F
• 引火点（°C）: 70°C(158°F)
• 沸点（°C）: 68°C/15mmHg
• 融点（°C）: 54 °C
• 分子量: 130.090 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 130.023 Da
• Monoisotopic Mass: 130.023 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 87.100
• 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. Jin Zhu, Cong Li, Suming Jing, Lei Yang, Yucun Liu, Wei Zhang, Jun Zhang.  (2023)  3,5-difluoro-2,4,6-trinitrophenol: A high-energy compound born under the “NO2FNO2” construction strategy.  PROPELLANTS EXPLOSIVES PYROTECHNICS,      [PMID:] [10.1002/prep.202300184]

2. Yating Zhang, Jing Qi, Jun Xia, Fei Zhai, Liqi Dong.  (2025)  Visible-Light-Controlled Thermal Energy Storage and Release: A Tetra-Ortho-Fluorinated Azobenzene-Doped Composite Phase Change Material.  MOLECULES,  30  (17): (3576).  [PMID:40942101] [10.3390/molecules30173576]