4-Iodothiaanisole - ≥97% , CAS No.35371-03-0

CAS: 35371-03-0 Cat. No.: I588845 Formule: C₇H₇IS Poids moléculaire: 250.10 Numéro CE: 964-515-0

GRADE & PURITY ≥97%

Storage

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

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

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

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Sourires canoniques

CSC1=CC=C(C=C1)I

IUPAC Name

1-iodo-4-methylsulfanylbenzene

InChIKey

VGQFOKHFPSTYJY-UHFFFAOYSA-N

INCHI

1S/C7H7IS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

Isomères SMILES

CSC1=CC=C(C=C1)I

Poids moléculaire

250.10

Reaxy-Rn

2553527

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2553527&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Iodobenzenes Alkylarylthioethers Aryl iodides Sulfenyl compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Iodobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Sulfenyl compound - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

Propriétés chimiques et physiques

• Sensibilité: light sensitive
• Point de fusion (°C): 40-42°
• Poids moléculaire: 250.100 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 249.931 Da
• Monoisotopic Mass: 249.931 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• 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