Pentafluorophenol - ≥99% , CAS No.771-61-9

CAS: 771-61-9 Cat. No.: P106717 Molecular Weight: 184.06 Beilstein Registry Number: 1912584 EC Number: 212-235-8

GRADE & PURITY ≥99%

Synonyms

DTXSID9061120 | EINECS 212-235-8 | Pentafluorophenol, ReagentPlus(R), >=99% | AKOS005063543 | InChI=1/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H | pentafluoro phenol | pentafluorohydroxybenzene | Q-201543 | NSC 21627 | PENTAFLUOROPHENOL | pentafluoro-pheno

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

application：

Pentafluorophenol is used in the preparation of pentafluorophenyl esters for peptide synthesis and vulcanized polymers. It is also used for peptide coupling and heterocyclic acid derivatives. It is involved in the preparation of pentafluorophenyl formate which acts as a formulating agent for amines and amino acids.

Specifications

Synonyms

DTXSID9061120 | EINECS 212-235-8 | Pentafluorophenol, ReagentPlus(R), >=99% | AKOS005063543 | InChI=1/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H | pentafluoro phenol | pentafluorohydroxybenzene | Q-201543 | NSC 21627 | PENTAFLUOROPHENOL | pentafluoro-pheno

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181778
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181778
• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)F)F)F)O
• IUPAC Name: 2,3,4,5,6-pentafluorophenol
• InChIKey: XBNGYFFABRKICK-UHFFFAOYSA-N
• INCHI: 1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)O
• WGK Germany: 2
• RTECS: SM6680000
• Molecular Weight: 184.06
• Beilstein: 1912584
• Reaxy-Rn: 1912584
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912584&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 P-fluorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: P-fluorophenols
• Alternative Parents: O-fluorophenols M-fluorophenols Fluorobenzenes Aryl fluorides Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-fluorophenol - 2-fluorophenol - 3-fluorophenol - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-fluorophenols. These are fluorophenols carrying a iodine at the C4 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

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Air and Moisture Sensitive
• Freezing Point(°C): 36 °C
• Refractive Index: 1.4270
• Flash Point(°F): 161.6 °F
• Flash Point(°C): 72℃
• Boil Point(°C): 143°C
• Melt Point(°C): 34-36°C
• Molecular Weight: 184.060 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 183.995 Da
• Monoisotopic Mass: 183.995 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• 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

References

1. Qian Chen, Zhao Wang, Huaixia Chen.  (2023)  A hydrophobic deep eutectic solvent-based vortex-assisted liquid-liquid microextraction applied for doping control of aromatase inhibitors from equine urine.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:37494867] [10.1016/j.jpba.2023.115583]

2. Cuiping Zhou, Xuan Zhao, Xiaoyun Zhao, Hui Li, Shuxiang Zhang, Wei Feng, Yongming Zhang.  (2020)  Low Ice Adhesion Surfaces Based on Flexible Fluorinated Polymers with a Polynorbornene Backbone.  ACS Applied Materials & Interfaces,      [PMID:33196187] [10.1021/acsami.0c15627]

3. Zhipeng Xie, Mingfeng Yang, Le Luo, Yiping Lv, Kangjin Song, Simin Liu, Daqi Chen, Jiahai Wang.  (2020)  Nanochannel sensor for sensitive and selective adamantanamine detection based on host-guest competition.  TALANTA,      [PMID:32887115] [10.1016/j.talanta.2020.121213]

4. Kunlin Chen, Jianlin Zhou, Fangqing Ge, Run Zhao, Chaoxia Wang.  (2019)  Smart UV-curable fabric coatings with self-healing ability for durable self-cleaning and intelligent oil/water separation.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2019.01.003]

5. Liuxuan Cao, Wei Guo, Wen Ma, Lin Wang, Fan Xia, Shutao Wang, Yugang Wang, Lei Jiang, Daoben Zhu.  (2011)  Towards understanding the nanofluidic reverse electrodialysis system: well matched charge selectivity and ionic composition.  Energy & Environmental Science,  4  (6): (2259-2266).  [PMID:] [10.1039/C1EE01088C]

6. Guangzeng Luo, Zhilu Gao, Cuiping Zhou, Yintan Huang, Shuangshuang Hu, Yifan Hu, Chuanyong Zong, Lan Lei, Hui Li.  (2024)  Well-Tailored Norbornene-Based Fluorinated Copolymers toward Modulating Icephobicity and Mechanical Robustness.  LANGMUIR,      [PMID:38781461] [10.1021/acs.langmuir.4c01329]

7. Bin Wu, Qingyu Zhang, Hongyu Liu, Tongtong Zhang, Xiaolong Yang, Fangming Zhu.  (2025)  Syndiospecific polymerization of styrene with half-titanocene catalysts containing fluorinated phenoxy ligands.  RSC Advances,  15  (14): (10711-10716).  [PMID:40196835] [10.1039/D5RA00389J]