2,3-Dimethylbenzonitrile - ≥97% , CAS No.5724-56-1

CAS: 5724-56-1 Cat. No.: D136198 分子式: C₉H₉N 分子量: 131.18 EC番号: 227-229-0

GRADE & PURITY ≥97%

Synonyms

D4293 | ZEDPQIJYJCPIRM-UHFFFAOYSA-N | 2,5-di(cyclopentylidene)cyclopentanone;2,3-Dimethylbenzonitrile | DS-1854 | 2,3-Dimethylbenzonitrile | 2,3-Dimethylbenzonitril [German] | Medetomidine Impurity 11 | CK2131 | 3-Cyano-o-xylene | AKOS009158528 | ZEDPQIJY

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

D4293 | ZEDPQIJYJCPIRM-UHFFFAOYSA-N | 2,5-di(cyclopentylidene)cyclopentanone;2,3-Dimethylbenzonitrile | DS-1854 | 2,3-Dimethylbenzonitrile | 2,3-Dimethylbenzonitril [German] | Medetomidine Impurity 11 | CK2131 | 3-Cyano-o-xylene | AKOS009158528 | ZEDPQIJY

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• パブケム・シド: 488185776
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488185776
• カノニカル・スマイル: CC1=C(C(=CC=C1)C#N)C
• IUPAC Name: 2,3-dimethylbenzonitrile
• InChIKey: ZEDPQIJYJCPIRM-UHFFFAOYSA-N
• INCHI: 1S/C9H9N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,1-2H3
• 異性体SMILES: CC1=C(C(=CC=C1)C#N)C
• RTECS: DI4357600
• 分子量: 131.18
• Reaxy-Rn: 1932620
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1932620&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: o-Xylenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 溶解度: Insoluble in water.
• 屈折率: 1.54
• 引火点（°C）: 100 °C
• 沸点（°C）: 62 °C/1 mmHg
• 融点（°C）: 16°C(lit.)
• 分子量: 131.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 131.073 Da
• Monoisotopic Mass: 131.073 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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?

This product is supplied at ≥97% purity (chemical assay). 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 5724-56-1, the molecular formula is C9H9N, and the molecular weight is 131.18 g/mol. InChIKey ZEDPQIJYJCPIRM-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.