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

CAS: 206559-57-1 Cat. No.: B301173 Fórmula: C₇H₃F₂NS Peso molecular: 171.17 Beilstein Registry Number: 6919911 Número CE: 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

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

508807738

Sorrisos canónicos

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

SMILES isoméricas

C1=CC(=C(C=C1F)N=C=S)F

WGK Alemanha

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
    • 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: 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
• Descrição: 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

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive；heat sensitive
• Índice de refração: 1.602(lit.)
• Ponto de inflamação (°F): 197.6 °F
• Ponto de inflamação (°C): 92 °C
• Ponto de ebulição (°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