2-Chlorophenylacetonitrile - ≥98%(GC) , CAS No.2856-63-5

CAS: 2856-63-5 Cat. No.: C140252 Formule: C₈H₆ClN Poids moléculaire: 151.59 Beilstein Registry Number: 2043683 Numéro CE: 220-669-4

GRADE & PURITY ≥98%(GC)

Synonyms

2-Chlorophenylacetonitrile | 2-chloro-phenyl-acetonitrile | Cuminic acetaldehyde | AC-10303 | s12394 | STR01093 | FT-0611999 | Acetonitrile, (o-chlorophenyl)- | SCHEMBL1020369 | Benzeneacetonitrile, 2-chloro- | EN300-17281 | (o-Chlorophenyl)acetonitrile |

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

2-Chlorobenzyl cyanide was used in the synthesis of clopidogrel, platelet aggregation inhibitor.

Specifications

Synonymes

2-Chlorophenylacetonitrile | 2-chloro-phenyl-acetonitrile | Cuminic acetaldehyde | AC-10303 | s12394 | STR01093 | FT-0611999 | Acetonitrile, (o-chlorophenyl)- | SCHEMBL1020369 | Benzeneacetonitrile, 2-chloro- | EN300-17281 | (o-Chlorophenyl)acetonitrile |

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

• Pubchem Sid: 488185210
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185210
• Sourires canoniques: C1=CC=C(C(=C1)CC#N)Cl
• IUPAC Name: 2-(2-chlorophenyl)acetonitrile
• InChIKey: MRDUURPIPLIGQX-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
• Isomères SMILES: C1=CC=C(C(=C1)CC#N)Cl
• WGK Allemagne: 3
• Poids moléculaire: 151.59
• Beilstein: 2043683
• Reaxy-Rn: 2043683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043683&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: Chlorobenzenes Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - 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

Propriétés chimiques et physiques

• Solubilité: Insoluble in water; Very soluble in Ether,Acetone
• Indice de réfraction: 1.544
• Point d'éclair (°F): >230°F
• Point d'éclair (°C): >110°C
• Point d'ébullition (°C): 240-242° C
• Point de fusion (°C): 21-24°C
• Poids moléculaire: 151.590 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 151.019 Da
• Monoisotopic Mass: 151.019 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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

Références

1. Mansu Yang, Di Zhang, Wenhai Chu.  (2023)  Adsorption of highly toxic chlorophenylacetonitriles on typical microplastics in aqueous solutions: Kinetics, isotherm, impact factors and mechanism.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:37023804] [10.1016/j.scitotenv.2023.163261]

2. Di Zhang, Tom Bond, Mingli Li, Shengkun Dong, Yang Pan, Erdeng Du, Rong Xiao, Wenhai Chu.  (2021)  Ozonation Treatment Increases Chlorophenylacetonitrile Formation in Downstream Chlorination or Chloramination.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:33595294] [10.1021/acs.est.0c07853]

Foire aux questions

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 room temperature.

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 2856-63-5, the molecular formula is C8H6ClN, and the molecular weight is 151.59 g/mol. InChIKey MRDUURPIPLIGQX-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.