3-iodobenzaldehyde - ≥95%(GC) , CAS No.696-41-3

CAS: 696-41-3 Cat. No.: I135884 Molecular Weight: 232.02 Beilstein Registry Number: 7(4)583 EC Number: 626-706-4

GRADE & PURITY ≥95%(GC)

Synonyms

3-iodanylbenzaldehyde | SCHEMBL97069 | AKOS000478333 | MFCD00039573 | PS-6040 | Z57887683 | Benzaldehyde, 3-iodo- | RZODAQZAFOBFLS-UHFFFAOYSA-N | 3-Iodobenzaldehyde | 3-Iodo-benzaldehyde | m-Jodbenzaldehyd | FT-0615893 | NSC74694 | NSC-74694 | 3-iodbenzal

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Iodobenzaldehyde can be prepared by the iodination of benzaldehyde using 1,3-diiodo-5,5-dimethylhydantoin in sulfuric acid.

3-Iodobenzaldehyde may be used as a starting material in the preparation of:

· 3-iodocinnamic acid

· 3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde

· 1,3-dihydroxy-2-(3-iodophenyl)-4,4,5,5-tetramethylimidazolidine

Specifications

Synonyms

3-iodanylbenzaldehyde | SCHEMBL97069 | AKOS000478333 | MFCD00039573 | PS-6040 | Z57887683 | Benzaldehyde, 3-iodo- | RZODAQZAFOBFLS-UHFFFAOYSA-N | 3-Iodobenzaldehyde | 3-Iodo-benzaldehyde | m-Jodbenzaldehyd | FT-0615893 | NSC74694 | NSC-74694 | 3-iodbenzal

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504758125
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758125
• Canonical Smiles: C1=CC(=CC(=C1)I)C=O
• IUPAC Name: 3-iodobenzaldehyde
• InChIKey: RZODAQZAFOBFLS-UHFFFAOYSA-N
• INCHI: 1S/C7H5IO/c8-7-3-1-2-6(4-7)5-9/h1-5H
• Isomeric SMILES: C1=CC(=CC(=C1)I)C=O
• WGK Germany: 3
• Molecular Weight: 232.02
• Beilstein: 7(4)583
• Reaxy-Rn: 1854653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1854653&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Iodobenzenes Aryl iodides Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzaldehyde - Aryl-aldehyde - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organohalogen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Air sensitive； Light sensitive
• Boil Point(°C): 125 °C/13 mmHg
• Melt Point(°C): 59 °C
• Molecular Weight: 232.020 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 231.939 Da
• Monoisotopic Mass: 231.939 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• 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