3,4-Difluorophenyl Isothiocyanate - ≥98% , CAS No.113028-75-4

CAS: 113028-75-4 Cat. No.: D140526 Summenformel: C₇H₃F₂NS Molekulargewicht: 171.16 EG-Nummer: 671-350-5

GRADE & PURITY ≥98%

Synonyms

D4458 | 3,4-Difluorophenyl isothiocyanate | GEO-02868 | 3 pound not4-Difluorophenyl isothiocyanate | AC-6377 | Benzene,1,2-difluoro-4-isothiocyanato- | 3,4-difluorophenylisothiocyanate | AKOS000212502 | SCHEMBL1170171 | 1,2-difluoro-4-isothiocyanatobenzen

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

D4458 | 3,4-Difluorophenyl isothiocyanate | GEO-02868 | 3 pound not4-Difluorophenyl isothiocyanate | AC-6377 | Benzene,1,2-difluoro-4-isothiocyanato- | 3,4-difluorophenylisothiocyanate | AKOS000212502 | SCHEMBL1170171 | 1,2-difluoro-4-isothiocyanatobenzen

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488193095

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193095

Kanonisches Lächeln

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

IUPAC Name

1,2-difluoro-4-isothiocyanatobenzene

InChIKey

SVZKYXSJICYUOH-UHFFFAOYSA-N

INCHI

1S/C7H3F2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

Isomere SMILES

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

Molekulargewicht

171.16

Reaxy-Rn

5808427

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5808427&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 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
• 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: Air Sensitive
• Brechungsindex: 1.6
• Flammpunkt (°C): 97 °C
• Siedepunkt (°C): 170°C(lit.)
• Molekulargewicht: 171.170 g/mol
• XLogP3: 3.700
• 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