4-Iodophenyl isothiocyanate - ≥97% , CAS No.2059-76-9

CAS: 2059-76-9 Cat. No.: I140607 Formule: C₇H₄INS Poids moléculaire: 261.09 Beilstein Registry Number: 2412143 Numéro CE: 627-278-1

GRADE & PURITY ≥97%

Synonyms

4-Iodophenyl isothiocyanate|2059-76-9|1-Iodo-4-isothiocyanatobenzene|4-Iodophenylisothiocyanate|BENZENE, 1-IODO-4-ISOTHIOCYANATO-|WDF6UL9NHM|1-iodo-4-isothiocyanato-benzene|MFCD00041091|NSC-129262|4-Ipitc|NSC 129262|UNII-WDF6UL9NHM|p-iodophenyl-isothiocya

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

4-Iodophenyl isothiocyanate | 2059-76-9 | 1-Iodo-4-isothiocyanatobenzene | 4-Iodophenylisothiocyanate | BENZENE, 1-IODO-4-ISOTHIOCYANATO- | WDF6UL9NHM | 1-iodo-4-isothiocyanato-benzene | MFCD00041091 | NSC-129262 | 4-Ipitc | NSC 129262 | UNII-WDF6UL9NHM | p-iodophenyl-isothiocya

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C

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

Pubchem Sid

508809718

Sourires canoniques

C1=CC(=CC=C1N=C=S)I

IUPAC Name

1-iodo-4-isothiocyanatobenzene

InChIKey

SNLGBRZZFRSXHA-UHFFFAOYSA-N

INCHI

1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

Isomères SMILES

C1=CC(=CC=C1N=C=S)I

WGK Allemagne

3

Poids moléculaire

261.09

Beilstein

2412143

Reaxy-Rn

2412143

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2412143&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Moisture & Light Sensitive
• Point de fusion (°C): 74-78℃
• Poids moléculaire: 261.079 g/mol
• XLogP3: 4.200
• 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: 146.000
• 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