3-Hydroxy-2,4,6-triiodobenzoic acid (HTBA) - ≥97% , CAS No.53279-72-4

CAS: 53279-72-4 Cat. No.: H170834 Molecular Weight: 515.813 EC Number: 258-457-9

GRADE & PURITY ≥97%

Synonyms

HTBA;2,4,6-triiodo-3-hydroxybenzoic acid;Benzoic acid, 3-hydroxy-2,4,6-triiodo- | MFCD00020305 | NSC 82352 | SY023825 | J4K8R33GPH | STK374504 | 3-Hydroxy-2,4,6-triiodobenzoic acid | AC-25831 | 6-fluoro-2-methylindan-1-one | BCP31460 | EINECS 258-457-9 |

Storage

Protected from light,Room temperature,Argon charged,Cool

Shipped In

Normal

Overview

3-Hydroxy-2,4,6-triiodobenzoic acid is a low-cost enzymatic paper-based analytical device (enz-PAD) for determining urine creatinine.

Specifications

Synonyms

HTBA;2, 4, 6-triiodo-3-hydroxybenzoic acid;Benzoic acid, 3-hydroxy-2, 4, 6-triiodo- | MFCD00020305 | NSC 82352 | SY023825 | J4K8R33GPH | STK374504 | 3-Hydroxy-2, 4, 6-triiodobenzoic acid | AC-25831 | 6-fluoro-2-methylindan-1-one | BCP31460 | EINECS 258-457-9 |

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187008
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187008
• Canonical Smiles: C1=C(C(=C(C(=C1I)O)I)C(=O)O)I
• IUPAC Name: 3-hydroxy-2,4,6-triiodobenzoic acid
• InChIKey: GIAVHGFPMPSIFI-UHFFFAOYSA-N
• INCHI: 1S/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)
• Isomeric SMILES: C1=C(C(=C(C(=C1I)O)I)C(=O)O)I
• Molecular Weight: 515.813
• Reaxy-Rn: 2113494
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2113494&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: 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds P-iodophenols O-iodophenols Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Monocarboxylic acids and derivatives Organic oxides Organoiodides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - Benzoyl - 4-halophenol - 2-halophenol - 1-carboxy-2-haloaromatic compound - 4-iodophenol - 2-iodophenol - Halobenzene - Phenol - Iodobenzene - Aryl iodide - Aryl halide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organoiodide - 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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 515.809 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 515.722 Da
• Monoisotopic Mass: 515.722 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 211.000
• 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. Fangbing Wang, Qiwen Peng, Yongheng Zhang, Min Zhang, Guoyue Shi.  (2026)  Five-in-one colorimetric multiplexed point-of-care testing of blood biomarkers via Janus separation-sensing membrane.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2026.174104]