4-Iodobenzoic acid - ≥98% , CAS No.619-58-9

CAS: 619-58-9 Cat. No.: I105098 Molecular Weight: 248.02 Beilstein Registry Number: 1860232 EC Number: 210-603-2

GRADE & PURITY ≥98%

Synonyms

W-105069 | 4-iodo benzoic acid | AE-562/42923958 | SCHEMBL79334 | EINECS 210-603-2 | NSC 3773 | 4-Iodobenzoicacid | NSC3773 | NSC-3773 | SY001356 | DTXSID20862304 | IODOBENZOIC ACID, P- | AC-22933 | BDBM50405325 | 4 -iodobenzoic acid | F2191-0085 | IPO4LY

Storage

Room temperature

Shipped In

Normal

Overview

It was used in the synthesis of [hydroxy(4-carboxyphenyl)iodonium]ion in situ that helps in the cleavage of a variety of alkenes.

Specifications

Synonyms

W-105069 | 4-iodo benzoic acid | AE-562/42923958 | SCHEMBL79334 | EINECS 210-603-2 | NSC 3773 | 4-Iodobenzoicacid | NSC3773 | NSC-3773 | SY001356 | DTXSID20862304 | IODOBENZOIC ACID, P- | AC-22933 | BDBM50405325 | 4 -iodobenzoic acid | F2191-0085 | IPO4LY

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181538
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181538
• Canonical Smiles: C1=CC(=CC=C1C(=O)O)I
• IUPAC Name: 4-iodobenzoic acid
• InChIKey: GHICCUXQJBDNRN-UHFFFAOYSA-N
• INCHI: 1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)I
• WGK Germany: 3
• RTECS: DH2976000
• Molecular Weight: 248.02
• Beilstein: 1860232
• Reaxy-Rn: 1860232
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1860232&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 Iodobenzenes Aryl iodides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organoiodide - 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: 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

Associated Targets(Human)

TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Partly miscible with water. Soluble in alcohol & ether.
• Sensitivity: Light sensitive
• Melt Point(°C): 270-273°C
• Molecular Weight: 248.020 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 247.933 Da
• Monoisotopic Mass: 247.933 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. Haorui Wang, Haodan Xu, Wei Cheng, Yinwen Luo, Tao Zhang, Jun Ma.  (2024)  Trace Cu(II) as an Efficient Electron-Transfer Shuttle for Reductive Deiodination of Refractory Iodinated Contrast Media Compounds.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:38320744] [10.1021/acs.est.3c07710]

2. Huiyong Wang, Tao Song, Xin Su, Zhiyong Li, Jianji Wang.  (2019)  Green and Efficient Liquid-Phase Exfoliation of BiI3 Nanosheets for Catalytic Carbon–Carbon Cross-Coupling Reactions.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.9b06552]