Methyl Pentafluorobenzoate - ≥97%(GC) , CAS No.36629-42-2

CAS: 36629-42-2 Cat. No.: M135479 Peso molecular: 226.1 Número EC: 626-573-2

GRADE & PURITY ≥97%(GC)

Synonyms

Pentafluorobenzoic Acid Methyl Ester | AC-29924 | Z440598412 | Methyl 2,3,4,5,6-pentafluorobenzoate | FT-0628773 | SY022018 | MFCD00012172 | EN300-62039 | Benzoic acid, 2,3,4,5,6-pentafluoro-, methyl ester | J-522621 | P1418 | Methyl pentafluorobenzoate,

Storage

Room temperature

Shipped In

Normal

Descripción general

It was used in preparation of photocoupling agent, based on perfluorophenylazide (PFPA)-conjugated polyallylamine, for efficient immobilization of polymers, nanoparticles, graphene and small molecules，and also used in preparation of photoactive reagent N-hydroxysuccinimide (NHS)-PFPA.

Specifications

Sinónimos

Pentafluorobenzoic Acid Methyl Ester | AC-29924 | Z440598412 | Methyl 2, 3, 4, 5, 6-pentafluorobenzoate | FT-0628773 | SY022018 | MFCD00012172 | EN300-62039 | Benzoic acid, 2, 3, 4, 5, 6-pentafluoro-, methyl ester | J-522621 | P1418 | Methyl pentafluorobenzoate,

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

• Pubchem Sid: 488190683
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190683
• Sonrisas canónicas: COC(=O)C1=C(C(=C(C(=C1F)F)F)F)F
• IUPAC Name: methyl 2,3,4,5,6-pentafluorobenzoate
• InChIKey: UXJRQNXHCZKHRJ-UHFFFAOYSA-N
• INCHI: 1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3
• Isómeros SMILES: COC(=O)C1=C(C(=C(C(=C1F)F)F)F)F
• WGK Alemania: 3
• Peso molecular: 226.1
• Reaxy-Rn: 2122143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2122143&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Propiedades químicas y físicas

• Índice de refracción: 1.43
• Punto de inflamación (°F): 172.4 °F
• Punto de inflamación (°C): 78°C
• Punto de ebullición (°C): 44 °C/4 mmHg
• Peso molecular: 226.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 226.005 Da
• Monoisotopic Mass: 226.005 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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. Lili Guo, Shuang Chao, Pei Huang, Xiukai Lv, Quanquan Song, Chunli Wu, Yuxin Pei, Zhichao Pei.  (2019)  A Universal Photochemical Method to Prepare Carbohydrate Sensors Based on Perfluorophenylazide Modified Polydopamine for Study of Carbohydrate-Lectin Interactions by QCM Biosensor.  Polymers,  11  (6): (1023).  [PMID:31185633] [10.3390/polym11061023]