2,4-Difluorophenyl isocyanate - ≥99% , CAS No.59025-55-7

CAS: 59025-55-7 Cat. No.: D103564 Summenformel: F₂C₆H₃NCO Molekulargewicht: 155.1 Beilstein Registry Number: 2831577 EG-Nummer: 628-125-1

GRADE & PURITY ≥99%

Synonyms

SCHEMBL76596 | Benzene, 2,4-difluoro-1-isocyanato- | 2,4-difluoro-1-isocyanato benzene | MFCD00001997 | 2,4-difluoro phenyl isocyanate | PS49_SUPELCO | Benzene, 2,4-difluoro-1-isocyanato- (9CI);Isocyanic Acid 2,4-Difluorophenyl Ester | 2,4-Difluoro-1-isoc

Storage

Argon charged,Room temperature

Shipped In

Normal

Übersicht

It has been used: In the synthesis of N,N-disubstituted S,N′-diarylisothioureas; As blocking reagent, to modify the hydroxyl, amine and epoxide functional groups of cured MY720/DDS epoxy thin films.

Specifications

Synonyme

SCHEMBL76596 | Benzene, 2,4-difluoro-1-isocyanato- | 2,4-difluoro-1-isocyanato benzene | MFCD00001997 | 2,4-difluoro phenyl isocyanate | PS49_SUPELCO | Benzene, 2,4-difluoro-1-isocyanato- (9CI);Isocyanic Acid 2,4-Difluorophenyl Ester | 2,4-Difluoro-1-isoc

Spezifikationen & Reinheit

≥99%

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 508807691
• Kanonisches Lächeln: C1=CC(=C(C=C1F)F)N=C=O
• IUPAC Name: 2,4-difluoro-1-isocyanatobenzene
• InChIKey: HNENEALJPWJWJY-UHFFFAOYSA-N
• INCHI: 1S/C7H3F2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• Isomere SMILES: C1=CC(=C(C=C1F)F)N=C=O
• WGK Deutschland: 3
• UN-Nummer: 2478
• Molekulargewicht: 155.1
• Beilstein: 2831577
• Reaxy-Rn: 2831577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2831577&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 Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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: 1.49
• Flammpunkt (°F): 131 °F
• Flammpunkt (°C): 50°C
• Siedepunkt (°C): 42°C/6mmHg
• Molekulargewicht: 155.100 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 155.018 Da
• Monoisotopic Mass: 155.018 Da
• Topological Polar Surface Area: 29.400 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