3-Iodophenyl isothiocyanate - ≥98% , CAS No.3125-73-3

CAS: 3125-73-3 Cat. No.: I140580 Summenformel: C₇H₄INS Molekulargewicht: 261.09 Beilstein Registry Number: 2802538 EG-Nummer: 626-870-7

GRADE & PURITY ≥98%

Synonyms

F20953 | 1-Iodo-3-isothiocyanatobenzene | 1-iodo-3-isothiocyanato-benzene | A820774 | I0985 | Isothiocyanic acid, m-iodophenyl ester | LKCSXVAACHUTGC-UHFFFAOYSA-N | 3-Iodophenyl isothiocyanate | 3-Iodophenyl isothiocyanate, 97% | Isothiocyanic Acid 3-Iodo

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Übersicht

It also referred as m-iodophenyl isothiocyanate, is an isothiocyanate derivative.
It may be used for the synthesis of radiopharmaceutical compounds.

Specifications

Synonyme

F20953 | 1-Iodo-3-isothiocyanatobenzene | 1-iodo-3-isothiocyanato-benzene | A820774 | I0985 | Isothiocyanic acid, m-iodophenyl ester | LKCSXVAACHUTGC-UHFFFAOYSA-N | 3-Iodophenyl isothiocyanate | 3-Iodophenyl isothiocyanate, 97% | Isothiocyanic Acid 3-Iodo

Spezifikationen & Reinheit

≥98%

Storage

Protected from light,Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 508809069
• Kanonisches Lächeln: C1=CC(=CC(=C1)I)N=C=S
• IUPAC Name: 1-iodo-3-isothiocyanatobenzene
• InChIKey: LKCSXVAACHUTGC-UHFFFAOYSA-N
• INCHI: 1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• Isomere SMILES: C1=CC(=CC(=C1)I)N=C=S
• WGK Deutschland: 3
• Molekulargewicht: 261.09
• Beilstein: 2802538
• Reaxy-Rn: 2802538
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802538&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Iodobenzenes
• Alternative Parents: Aryl iodides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Iodobenzene - Aryl iodide - Aryl halide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture & Light Sensitive
• Schmelzpunkt (°C): 44-47℃
• Molekulargewicht: 261.079 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 260.911 Da
• Monoisotopic Mass: 260.911 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 154.000
• 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