2,6-Difluorophenylisothiocyanate - ≥97% , CAS No.207974-17-2

CAS: 207974-17-2 Cat. No.: D588056 Summenformel: F₂C₆H₃NCS Molekulargewicht: 171.17 Beilstein Registry Number: 2090586 EG-Nummer: 626-037-8

GRADE & PURITY ≥97%

Synonyms

1,3-bis(fluoranyl)-2-isothiocyanato-benzene | FT-0643942 | Benzene, 1,3-difluoro-2-isothiocyanato- | 2,6-difluorophenylisothiocyanate | 2,6-difluorophenyl-isothiocyanate | BP-12885 | AKOS005257619 | CK2526 | GEO-01061 | 1,3-difluoro-2-isothiocyanatobenzen

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Übersicht

2,6-Difluorophenyl isothiocyanate (1,3-Difluoro-2-isothiocyanatobenzene), an aryl isocyanate, can be prepared from difluoroaniline.1H-[1,2,4]triazole-3,5-diamine undergoes acylation with 2,6-difluorophenyl isothiocyanate to form the corresponding 1-acyl-1H-[1,2,4]triazole-3,5-diamine. 

Application：

2,6-Difluorophenyl isothiocyanate is used as chemical, organic and pharmaceutical intermediate.

Specifications

Synonyme

1,3-bis(fluoranyl)-2-isothiocyanato-benzene | FT-0643942 | Benzene, 1,3-difluoro-2-isothiocyanato- | 2,6-difluorophenylisothiocyanate | 2,6-difluorophenyl-isothiocyanate | BP-12885 | AKOS005257619 | CK2526 | GEO-01061 | 1,3-difluoro-2-isothiocyanatobenzen

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C(=C1)F)N=C=S)F
• IUPAC Name: 1,3-difluoro-2-isothiocyanatobenzene
• InChIKey: DBSXNGIBAKYMSS-UHFFFAOYSA-N
• INCHI: 1S/C7H3F2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
• Isomere SMILES: C1=CC(=C(C(=C1)F)N=C=S)F
• WGK Deutschland: 3
• Molekulargewicht: 171.17
• Beilstein: 2090586
• Reaxy-Rn: 2090586
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2090586&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: Fluorobenzenes
• Alternative Parents: Aryl fluorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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 sensitive
• Brechungsindex: 1.604(lit.)
• Flammpunkt (°F): 219°F
• Flammpunkt (°C): 104°℃
• Siedepunkt (°C): 217 °C(lit.)
• Molekulargewicht: 171.170 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.995 Da
• Monoisotopic Mass: 170.995 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 169.000
• 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