Benzonitrilo - CP, ≥98,5% , CAS No.100-47-0

CAS: 100-47-0 Cat. No.: B104457 Fórmula: C₇H₅N Peso molecular: 103.12 Beilstein Registry Number: 506893 Número CE: 202-855-7

GRAU & PUREZA 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

Desiccated,Room temperature

Shipped In

FedEx DG Service

Especificações

Sinónimos

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

Especificações e pureza

CP, ≥98,5%

Condições de armazenamento de armazenamento

Desiccated,Room temperature

Enviado em

FedEx DG Service

Grau

CP

Pureza

≥98.5%

Nomes e identificadores

Pubchem Sid

508816415

Sorrisos canónicos

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

SMILES isoméricas

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

WGK Alemanha

2

RTECS

DI2450000

Número UN

2224

Grupo de embalagem

II

Peso molecular

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
    • 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: 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
• Descrição: 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

Alvos associados (humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in cold water, soluble in hot water, easily soluble in ethanol and ether.
• Índice de refração: 1.5289
• Ponto de inflamação (°F): 158 °F
• Ponto de inflamação (°C): 71℃
• Ponto de ebulição (°C): 190.7°C
• Ponto de fusão (°C): -12.75°C
• Peso molecular: 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