2-Chloroisophthalonitrile - ≥98% , CAS No.28442-78-6

CAS: 28442-78-6 Cat. No.: C192520 Formule: C₈H₃ClN₂ Poids moléculaire: 162.58

GRADE & PURITY ≥98%

Synonyms

AM61884 | BRN 2253494 | FT-0658907 | DS-2637 | 2-chlorobenzene-1,3-dicarbonitrile | MFCD01657061 | DTXSID90182642 | 2-Chloroisophthalonitrile | chloroisophthalonitrile | AC-9681 | 2-Chloro-1,3-benzenedicarbonitrile | SCHEMBL3237062 | 1-Chloro-2,6-Dicyanob

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

AM61884 | BRN 2253494 | FT-0658907 | DS-2637 | 2-chlorobenzene-1,3-dicarbonitrile | MFCD01657061 | DTXSID90182642 | 2-Chloroisophthalonitrile | chloroisophthalonitrile | AC-9681 | 2-Chloro-1,3-benzenedicarbonitrile | SCHEMBL3237062 | 1-Chloro-2,6-Dicyanob

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1=CC(=C(C(=C1)C#N)Cl)C#N
• IUPAC Name: 2-chlorobenzene-1,3-dicarbonitrile
• InChIKey: KELQMIQLTBTJNV-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClN2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3H
• Isomères SMILES: C1=CC(=C(C(=C1)C#N)Cl)C#N
• Poids moléculaire: 162.58
• Reaxy-Rn: 2253494
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2253494&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Chlorobenzenes Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 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 benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 162.570 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 161.998 Da
• Monoisotopic Mass: 161.998 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 207.000
• 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

Foire aux questions

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 28442-78-6, the molecular formula is C8H3ClN2, and the molecular weight is 162.58 g/mol. InChIKey KELQMIQLTBTJNV-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.