3,4-Difluorophenyl Isocyanate - ≥98%(GC) , CAS No.42601-04-7

CAS: 42601-04-7 Cat. No.: D155974 Formula: C₇H₃F₂NO Peso molecolare: 155.1 Numero EC: 627-602-1

GRADE & PURITY ≥98%(GC)

Synonyms

1,2-difluoro-4-isocyanatobenzene | 1,2-DIFLUORO-4-ISOCYANATO-BENZENE | YBWJVFMNWMLZEN-UHFFFAOYSA-N | A825958 | Isocyanic Acid 3,4-Difluorophenyl Ester | W-200366 | STL554348 | 1,2-bis(fluoranyl)-4-isocyanato-benzene | AB02669 | FT-0639806 | BBL100554 | DT

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

1,2-difluoro-4-isocyanatobenzene | 1,2-DIFLUORO-4-ISOCYANATO-BENZENE | YBWJVFMNWMLZEN-UHFFFAOYSA-N | A825958 | Isocyanic Acid 3,4-Difluorophenyl Ester | W-200366 | STL554348 | 1,2-bis(fluoranyl)-4-isocyanato-benzene | AB02669 | FT-0639806 | BBL100554 | DT

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

504761188

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504761188

Sorrisi canonici

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

IUPAC Name

1,2-difluoro-4-isocyanatobenzene

InChIKey

YBWJVFMNWMLZEN-UHFFFAOYSA-N

INCHI

1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

155.1

Reaxy-Rn

2090323

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2090323&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 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Moisture Sensitive,Heat Sensitive
• Indice di rifrazione: 1.5
• Punto di infiammabilità (°F): 145.4 °F
• Punto di infiammabilità (°C): 63°C(lit.)
• Punto di ebollizione (°C): 85°C/30mmHg(lit.)
• Peso molecolare: 155.100 g/mol
• XLogP3: 3.100
• 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

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 42601-04-7, the molecular formula is C7H3F2NO, and the molecular weight is 155.1 g/mol. InChIKey YBWJVFMNWMLZEN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.