Benzonitrile - CP, ≥98.5% , CAS No.100-47-0

CAS: 100-47-0 Cat. No.: B104457 分子式: C₇H₅N 分子量: 103.12 Beilstein Registry Number: 506893 EC番号: 202-855-7

グレード＆純度 CP, ≥98.5%

Synonyms

benzonitrile solvent|Benzene, cyano-|Benzoic acid nitrile|BENZONITRILE [MI]|Cyanobenzene|Phenyl cyanide|BENZONITRILE [HSDB]|4-cyanobenzene|Fenylkyanid [Czech]|benzo nitrile|Fenylkyanid|Benzonitrile [UN2224] [Poison]|Phenylcyanide|Benzenenitrile|BENZONITRILE|benzonitril

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

仕様

同義語

benzonitrile solvent | Benzene, cyano- | Benzoic acid nitrile | BENZONITRILE [MI] | Cyanobenzene | Phenyl cyanide | BENZONITRILE [HSDB] | 4-cyanobenzene | Fenylkyanid [Czech] | benzo nitrile | Fenylkyanid | Benzonitrile [UN2224] [Poison] | Phenylcyanide | Benzenenitrile | BENZONITRILE | benzonitril

仕様と純度

CP, ≥98.5%

保管条件

Room temperature,Desiccated

入荷

FedEx DG Service

等級

CP

純度

≥98.5%

名前と識別子

パブケム・シド

508816415

カノニカル・スマイル

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

IUPAC Name

benzonitrile

InChIKey

JFDZBHWFFUWGJE-UHFFFAOYSA-N

INCHI

1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

異性体SMILES

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

WGKドイツ

2

RTECS

DI2450000

UN番号

2224

包装グループ

II

分子量

103.12

Beilstein

506893

Reaxy-Rn

506893

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506893&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: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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: nitrile - benzenes

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

関連ターゲット（人間）

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Slightly soluble in cold water, soluble in hot water, easily soluble in ethanol and ether.
• 屈折率: 1.5289
• 引火点（°F）: 158 °F
• 引火点（°C）: 71℃
• 沸点（°C）: 190.7°C
• 融点（°C）: -12.75°C
• 分子量: 103.120 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 103.042 Da
• Monoisotopic Mass: 103.042 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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