2-クロロフェニルアセトニトリル - ≥98%以上(GC) , CAS No.2856-63-5

CAS: 2856-63-5 Cat. No.: C140252 分子式: C₈H₆ClN 分子量: 151.59 Beilstein Registry Number: 2043683 EC番号: 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

ノーマル

概要

シアン化2-クロロベンジルは、血小板凝集阻害剤であるクロピドグレルの合成に使用された。

Specifications

同義語

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 |

仕様と純度

≥98%以上(GC)

保管条件

Room temperature

入荷

ノーマル

純度

≥98%(GC)

名前と識別子

パブケム・シド

488185210

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488185210

カノニカル・スマイル

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

異性体SMILES

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

WGKドイツ

3

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Insoluble in water; Very soluble in Ether,Acetone
• 屈折率: 1.544
• 引火点（°F）: >230°F
• 引火点（°C）: >110°C
• 沸点（°C）: 240-242° C
• 融点（°C）: 21-24°C
• 分子量: 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

よくある質問

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.