4-Fluoro benzoic acid - sublimed grade, ≥99% , CAS No.456-22-4

CAS: 456-22-4 Cat. No.: F105089 Molecular Weight: 140.11 Beilstein Registry Number: 1906922 EC Number: 207-259-0

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

SY001592 | Q63390495 | 4-flouro benzoic acid | InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10 | 4-fluoro benzoic acid | C02371 | EN300-18213 | Benzoic acid, 4-fluoro- | D70922 | UNII-V5ROO2HOU4 | 4-Fluorobenzoicacid | F2191-0062 | para-Fluorobenzoi

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Overview

4-Fluorobenzoic acid has been used in high resolution charge density study

Specifications

Synonyms

SY001592 | Q63390495 | 4-flouro benzoic acid | InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H, (H, 9, 10 | 4-fluoro benzoic acid | C02371 | EN300-18213 | Benzoic acid, 4-fluoro- | D70922 | UNII-V5ROO2HOU4 | 4-Fluorobenzoicacid | F2191-0062 | para-Fluorobenzoi

Specifications & Purity

sublimed grade, ≥99%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Grade

Sublimed grade

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751893
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751893
• Canonical Smiles: C1=CC(=CC=C1C(=O)O)F
• IUPAC Name: 4-fluorobenzoic acid
• InChIKey: BBYDXOIZLAWGSL-UHFFFAOYSA-N
• INCHI: 1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)F
• WGK Germany: 3
• Molecular Weight: 140.11
• Beilstein: 1906922
• Reaxy-Rn: 1906922
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906922&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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: fluorobenzoic acid

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

Associated Targets(non-human)

Curvularia lunata (722 Activities)

Explore this target

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

clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

Discover Target: clpP

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, hot water, methanol, and ether. Very slightly soluble in cold water.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 183-185°C
• Molecular Weight: 140.110 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 140.027 Da
• Monoisotopic Mass: 140.027 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 128.000
• 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. Siyuan Chang, Sen Zhang, Tianyi Chen, Lei Xu, Sumin Ge, Bingfeng Li, Chenke Yun, Guoxin Zhang, Xuejun He, Xin Pan.  (2023)  Efficient synthesis of 5-hydroxymethyl-2-furancarboxylic acid from bio-based high-concentration 5-hydroxymethylfurfural via highly tolerant aldehyde dehydrogenase.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2023.112966]