Dimethyl 5-iodoisophthalate - ≥98% , CAS No.51839-15-7

CAS: 51839-15-7 Cat. No.: D589339 Molecular Weight: 320.08 EC Number: 674-221-1

GRADE & PURITY ≥98%

Synonyms

C10H9IO4 | 5-Iodoisophthalic acid dimethyl ester | 5-Iodo-isophthalic acid dimethyl ester | GS-3041 | BCP26804 | AB9132 | AKOS005215970 | 1,3-Dimethyl 1-iodocyclohexa-3,5-diene-1,3-dicarboxylate | 1,3-dimethyl 5-iodobenzene-1,3-dicarboxylate | Dimethyl 5-

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

C10H9IO4 | 5-Iodoisophthalic acid dimethyl ester | 5-Iodo-isophthalic acid dimethyl ester | GS-3041 | BCP26804 | AB9132 | AKOS005215970 | 1, 3-Dimethyl 1-iodocyclohexa-3, 5-diene-1, 3-dicarboxylate | 1, 3-dimethyl 5-iodobenzene-1, 3-dicarboxylate | Dimethyl 5-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)I)C(=O)OC
• IUPAC Name: dimethyl 5-iodobenzene-1,3-dicarboxylate
• InChIKey: DIAONVDUSXRXCE-UHFFFAOYSA-N
• INCHI: 1S/C10H9IO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)I)C(=O)OC
• Molecular Weight: 320.08
• Reaxy-Rn: 1972137
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1972137&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives Benzoic acid esters 3-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Dicarboxylic acids and derivatives Aryl iodides Methyl esters Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organoiodide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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: 320.080 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 319.955 Da
• Monoisotopic Mass: 319.955 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• 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. Heng Jiang, Tingxia Yan, Xiaokun Huang, Chi Li, Xinhua Ouyang.  (2025)  Novel benzocarbazole-based hole-transport/selective layer with texture-tolerance for efficient perovskite/silicon tandem photovoltaics.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2025.113394]