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

CAS: 654-01-3 Cat. No.: D122862 Molecular Weight: 153.13 Beilstein Registry Number: 2614807 EC Number: 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

Argon charged,Room temperature

Shipped In

Normal

Specifications

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 |

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184356
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184356
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=C(C(=C1)F)CC#N)F
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: 1.481
• Flash Point(°F): 127.4 °F
• Flash Point(°C): >100°C(212°F)
• Boil Point(°C): 109°C/27mmHg
• Molecular Weight: 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