5-Amino-2,4,6-triiodoisophthaloyl Dichloride - ≥98% , CAS No.37441-29-5

CAS: 37441-29-5 Cat. No.: A151624 Molecular Weight: 595.72 EC Number: 417-220-1

GRADE & PURITY ≥98%

Synonyms

3,5-Bis(chlorocarbonyl)-2,4,6-triiodobenzenamine | 5-Amino-2,4,6-Triiodo Isophthaloyl Chloride | AC-8410 | 1,3-Benzenedicarbonyl dichloride, 5-amino-2,4,6-triiodo- | 5-Amino-2,4,6-Triiodo Isophthaloyl Dichloride | 5-amino-2,4,6-triiodoisophthaloyl dichlor

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 5-Bis(chlorocarbonyl)-2, 4, 6-triiodobenzenamine | 5-Amino-2, 4, 6-Triiodo Isophthaloyl Chloride | AC-8410 | 1, 3-Benzenedicarbonyl dichloride, 5-amino-2, 4, 6-triiodo- | 5-Amino-2, 4, 6-Triiodo Isophthaloyl Dichloride | 5-amino-2, 4, 6-triiodoisophthaloyl dichlor

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196408
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196408
• Canonical Smiles: C1(=C(C(=C(C(=C1I)N)I)C(=O)Cl)I)C(=O)Cl
• IUPAC Name: 5-amino-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
• InChIKey: FBJVWRITWDYUAC-UHFFFAOYSA-N
• INCHI: 1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2
• Isomeric SMILES: C1(=C(C(=C(C(=C1I)N)I)C(=O)Cl)I)C(=O)Cl
• Molecular Weight: 595.72
• Reaxy-Rn: 6812375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6812375&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: Aminobenzoic acids and derivatives
• Alternative Parents: 4-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Iodobenzenes Aryl iodides Vinylogous halides Acyl chlorides Primary amines Organopnictogen compounds Organooxygen compounds Organoiodides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Acyl chloride - Acyl halide - Organooxygen compound - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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: Hygroscopic
• Melt Point(°C): 231 °C
• Molecular Weight: 595.720 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 594.66 Da
• Monoisotopic Mass: 594.66 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 290.000
• 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