Pentafluorobenzaldehyde - ≥96%(GC) , CAS No.653-37-2

CAS: 653-37-2 Cat. No.: P160261 Formula: C₇HF₅O Molecular Weight: 196.08 EC Number: 211-502-6 PubChem CID: 69558

GRADE & PURITY ≥96%(GC)

Synonyms

NSC96967 | S9YIE3JZ4K | FT-0632758 | STK400424 | MFCD00003303 | QJXCFMJTJYCLFG-UHFFFAOYSA- | Perfluorobenzaldehyde | 2,4,5,6-Pentafluorobenzaldehyde | InChI=1/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H | C7HF5O | EN300-20105 | EINECS 211-502-6 | 2,3,4,5,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2,3,4,5,6-Pentafluorobenzaldehyde reacts with 5-(aryl)dipyrromethanes to form a variety of meso-aryl hexaphyrins
2,3,4,5,6-Pentafluorobenzaldehyde was used in the synthesis of novel, high molecular weight fluorinated aromatic polymers by superacid-catalyzed polyhydroxylation reaction of fluorinated carbonyl-containing compounds. 2,3,4,5,6-Pentafluorobenzaldehyde was used as derivatization reagent in a study to develop a sensitive method for the determination of primary amines in sewage sludge by headspace solid-phase microextraction and gas chromatography-tandem mass spectrometry.

Specifications

Synonyms

NSC96967 | S9YIE3JZ4K | FT-0632758 | STK400424 | MFCD00003303 | QJXCFMJTJYCLFG-UHFFFAOYSA- | Perfluorobenzaldehyde | 2,4,5,6-Pentafluorobenzaldehyde | InChI=1/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H | C7HF5O | EN300-20105 | EINECS 211-502-6 | 2,3,4,5,

Specifications & Purity

≥96%(GC)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%(GC)

Names and Identifiers

Pubchem Sid

508812317

Canonical Smiles

C(=O)C1=C(C(=C(C(=C1F)F)F)F)F

IUPAC Name

2,3,4,5,6-pentafluorobenzaldehyde

InChIKey

QJXCFMJTJYCLFG-UHFFFAOYSA-N

INCHI

1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H

Isomeric SMILES

C(=O)C1=C(C(=C(C(=C1F)F)F)F)F

WGK Germany

3

PubChem CID

69558

Molecular Weight

196.08

Reaxy-Rn

1876550

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Fluorobenzenes Aryl fluorides Vinylogous halides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Aryl-aldehyde - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Organofluoride - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: Sparingly Soluble in water (0.027 g/L at 25°C).
• Sensitivity: air sensitive
• Refractive Index: n20/D 1.45(lit.)
• Flash Point(°F): 170°F
• Flash Point(°C): 77°C
• Boil Point(°C): 164-166 °C
• Melt Point(°C): 24-28°C
• Molecular Weight: 196.070 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 195.995 Da
• Monoisotopic Mass: 195.995 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 183.000
• 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