2,6-Difluorophenylacetonitrile - ≥98% , CAS No.654-01-3

CAS: 654-01-3 Cat. No.: D122862 Summenformel: F₂C₆H₃CH₂CN Molekulargewicht: 153.13 Beilstein Registry Number: 2614807 EG-Nummer: 211-504-7

GRADE & PURITY ≥98%

Synonyms

2-(2,6-difluorophenyl) acetonitrile | AKOS005257320 | AM20040962 | DTXSID50215708 | PS-8908 | 2,6-Difluorophenylacetonitrile, 96% | J-500605 | 2-(2,6-difluorophenyl)acetonitrile | AC-9787 | MFCD00009973 | SCHEMBL1008876 | 2,6-Difluorophenylacetonitrile |

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

2-(2,6-difluorophenyl) acetonitrile | AKOS005257320 | AM20040962 | DTXSID50215708 | PS-8908 | 2,6-Difluorophenylacetonitrile, 96% | J-500605 | 2-(2,6-difluorophenyl)acetonitrile | AC-9787 | MFCD00009973 | SCHEMBL1008876 | 2,6-Difluorophenylacetonitrile |

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488184356

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184356

Kanonisches Lächeln

C1=CC(=C(C(=C1)F)CC#N)F

IUPAC Name

2-(2,6-difluorophenyl)acetonitrile

InChIKey

GVAYBGQTAADLJS-UHFFFAOYSA-N

INCHI

1S/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2

Isomere SMILES

C1=CC(=C(C(=C1)F)CC#N)F

WGK Deutschland

3

Molekulargewicht

153.13

Beilstein

2614807

Reaxy-Rn

2614807

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2614807&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Fluorobenzenes Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
• 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: 1.481
• Flammpunkt (°F): 127.4 °F
• Flammpunkt (°C): >100°C(212°F)
• Siedepunkt (°C): 109°C/27mmHg
• Molekulargewicht: 153.130 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 153.039 Da
• Monoisotopic Mass: 153.039 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 162.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 654-01-3, the molecular formula is C8H5F2N, and the molecular weight is 153.13 g/mol. InChIKey GVAYBGQTAADLJS-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.