2,5-Difluorophenyl isothiocyanate - ≥95% , CAS No.206559-57-1

CAS: 206559-57-1 Cat. No.: B301173 Peso molecular: 171.17 Beilstein Registry Number: 6919911 Número EC: 623-660-7

GRADE & PURITY ≥95%

Synonyms

2,5-Difluorophenyl isothiocyanate|206559-57-1|1,4-Difluoro-2-isothiocyanatobenzene|Benzene, 1,4-difluoro-2-isothiocyanato-|2,5-difluorophenylisothiocyanate|MFCD00041046|SCHEMBL1457805|DTXSID60344659|QVIDXDRFMDPVLA-UHFFFAOYSA-N|Benzonitrile, 3-ethoxy-4-hyd

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

2, 5-Difluorophenyl isothiocyanate | 206559-57-1 | 1, 4-Difluoro-2-isothiocyanatobenzene | Benzene, 1, 4-difluoro-2-isothiocyanato- | 2, 5-difluorophenylisothiocyanate | MFCD00041046 | SCHEMBL1457805 | DTXSID60344659 | QVIDXDRFMDPVLA-UHFFFAOYSA-N | Benzonitrile, 3-ethoxy-4-hyd

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1F)N=C=S)F
• IUPAC Name: 1,4-difluoro-2-isothiocyanatobenzene
• InChIKey: QVIDXDRFMDPVLA-UHFFFAOYSA-N
• INCHI: 1S/C7H3F2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• Isómeros SMILES: C1=CC(=C(C=C1F)N=C=S)F
• WGK Alemania: 3
• Peso molecular: 171.17
• Beilstein: 6919911
• Reaxy-Rn: 6919911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6919911&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Organopnictogen 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 - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive；heat sensitive
• Índice de refracción: 1.602(lit.)
• Punto de inflamación (°F): 197.6 °F
• Punto de inflamación (°C): 92 °C
• Punto de ebullición (°C): 205 °C(lit.)
• Peso molecular: 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: 179.000
• 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