4-Hydroxy-3,5-diiodobenzoic acid - ≥97% , CAS No.618-76-8

CAS: 618-76-8 Cat. No.: H139093 Molecular Weight: 389.91 EC Number: 210-562-0

GRADE & PURITY ≥97%

Synonyms

Benzoic acid, 4-hydroxy-3,5-diiodo- | AJ-087/41885658 | M and B 10903 | 4-Hydroxy-3,5-diiodobenzoic acid | 4-Hydroxy-3,5-diiodo-benzoic acid | AKOS022171999 | BRN 2212145 | NSC-1497 | Ioxynil metabolite | EINECS 210-562-0 | SCHEMBL1613916 | Q27270166 | A8

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoic acid, 4-hydroxy-3, 5-diiodo- | AJ-087/41885658 | M and B 10903 | 4-Hydroxy-3, 5-diiodobenzoic acid | 4-Hydroxy-3, 5-diiodo-benzoic acid | AKOS022171999 | BRN 2212145 | NSC-1497 | Ioxynil metabolite | EINECS 210-562-0 | SCHEMBL1613916 | Q27270166 | A8

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488181526
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181526
• Canonical Smiles: C1=C(C=C(C(=C1I)O)I)C(=O)O
• IUPAC Name: 4-hydroxy-3,5-diiodobenzoic acid
• InChIKey: XREKTVACBXQCSB-UHFFFAOYSA-N
• INCHI: 1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1I)O)I)C(=O)O
• Molecular Weight: 389.91
• Reaxy-Rn: 2212145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212145&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids O-iodophenols Benzoyl derivatives Iodobenzenes Aryl iodides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 2-halophenol - 2-iodophenol - Iodobenzene - Halobenzene - Phenol - Aryl iodide - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoiodide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive and light sensitive
• Melt Point(°C): 275°
• Molecular Weight: 389.910 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 389.825 Da
• Monoisotopic Mass: 389.825 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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