3,5-Difluorophenylacetonitrile - ≥98% , CAS No.122376-76-5

CAS: 122376-76-5 Cat. No.: D122866 Formula: F₂C₆H₃CH₂CN Peso molecolare: 153.13 Beilstein Registry Number: 6386696 Numero EC: 625-700-9

GRADE & PURITY ≥98%

Synonyms

EN300-55008 | D3443 | (3,5-difluorophenyl)-acetonitrile | MFCD00061278 | 2-(3,5-difluorophenyl)acetonitrile | A21810 | DTXSID10333790 | AKOS007930907 | 3,5-Difluorobenzyl Cyanide | AC-4191 | PS-8905 | SCHEMBL1019992 | 2-(3,5-Difluorophenyl)acetonitrile;3,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

EN300-55008 | D3443 | (3,5-difluorophenyl)-acetonitrile | MFCD00061278 | 2-(3,5-difluorophenyl)acetonitrile | A21810 | DTXSID10333790 | AKOS007930907 | 3,5-Difluorobenzyl Cyanide | AC-4191 | PS-8905 | SCHEMBL1019992 | 2-(3,5-Difluorophenyl)acetonitrile;3,

Specifiche e purezza

≥98%

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%

Nomi e identificatori

Pubchem Sid

488189988

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189988

Sorrisi canonici

C1=C(C=C(C=C1F)F)CC#N

IUPAC Name

2-(3,5-difluorophenyl)acetonitrile

InChIKey

OBMYMTSBABEPIB-UHFFFAOYSA-N

INCHI

1S/C8H5F2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2

Isomeri SMILES

C1=C(C=C(C=C1F)F)CC#N

WGK Germania

3

Peso molecolare

153.13

Beilstein

6386696

Reaxy-Rn

6386696

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6386696&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 38 °C
• Peso molecolare: 153.130 g/mol
• XLogP3: 1.800
• 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

Domande frequenti

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 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 122376-76-5, the molecular formula is C8H5F2N, and the molecular weight is 153.13 g/mol. InChIKey OBMYMTSBABEPIB-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.