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

CAS: 100-47-0 Cat. No.: B104457 Formule: C₇H₅N Poids moléculaire: 103.12 Beilstein Registry Number: 506893 Numéro CE: 202-855-7

QUALITÉ & PURETÉ 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

Spécifications

Synonymes

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

Spécifications et pureté

CP, ≥98.5%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

FedEx DG Service

Grade

CP

Pureté

≥98.5%

Noms et identifiants

Pubchem Sid

508816415

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

2

RTECS

DI2450000

Numéro ONU

2224

Groupe d'emballage

II

Poids moléculaire

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
• 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: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in cold water, soluble in hot water, easily soluble in ethanol and ether.
• Indice de réfraction: 1.5289
• Point d'éclair (°F): 158 °F
• Point d'éclair (°C): 71℃
• Point d'ébullition (°C): 190.7°C
• Point de fusion (°C): -12.75°C
• Poids moléculaire: 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