Pentafluorobenzoic Acid - ≥98%(GC) , CAS No.602-94-8

CAS: 602-94-8 Cat. No.: P160590 Peso molecular: 212.08 Número EC: 210-026-6 PubChem CID: 11770

GRADE & PURITY ≥98%(GC)

Synonyms

BENZOIC ACID, PENTAFLUORO- | 4-09-00-00956 (Beilstein Handbook Reference) | DTXSID4060527 | SCHEMBL203915 | Perfluorobenzoic acid | 2,3,4,5,6-Pentafluorobenzoic acid, 99% | 2,3,4,5,6-Pentafluorobenzoicacid | P0806 | EN300-20106 | BRN 2054395 | Benzoic aci

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BENZOIC ACID, PENTAFLUORO- | 4-09-00-00956 (Beilstein Handbook Reference) | DTXSID4060527 | SCHEMBL203915 | Perfluorobenzoic acid | 2, 3, 4, 5, 6-Pentafluorobenzoic acid, 99% | 2, 3, 4, 5, 6-Pentafluorobenzoicacid | P0806 | EN300-20106 | BRN 2054395 | Benzoic aci

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488181427
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181427
• Sonrisas canónicas: C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O
• IUPAC Name: 2,3,4,5,6-pentafluorobenzoic acid
• InChIKey: YZERDTREOUSUHF-UHFFFAOYSA-N
• INCHI: 1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
• Isómeros SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O
• WGK Alemania: 3
• RTECS: DH6195000
• PubChem CID: 11770
• Peso molecular: 212.08
• Reaxy-Rn: 2054395

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• External Descriptors: organofluorine compound

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in Methanol almost transparency
• Punto de ebullición (°C): 220 °C
• Punto de fusión (°C): 100-102°C
• Peso molecular: 212.070 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 211.99 Da
• Monoisotopic Mass: 211.99 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 220.000
• 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

Referencias

1. Kun Zeng, Li Ma, Wenxiu Yang, Shan Lei, Mozhen Wang, Yezi You, Yu Zhao, Xuewu Ge.  (2020)  Biodegradable nano-organosilica gene carrier for high-efficiency gene transfection.  Journal of Materials Chemistry B,  8  (12): (2483-2494).  [PMID:32110782] [10.1039/D0TB00108B]

2. Tingting Li, Jiyu Sui, Meixin Hong, Sheng-Rong He, Weinan Dong, Jingjing Xia, Guizhong Luo, Anran Ju, Cong Zhang, Yu Zhang, Zhennan Wu, Feng Jiang, Xue Bai.  (2025)  Structural modulation of atomically precise lanthanide clusters for enhanced near-infrared photoluminescence quantum yield.  JOURNAL OF RARE EARTHS,      [PMID:] [10.1016/j.jre.2025.09.043]