Benzonitrile - ≥99%(GC) , CAS No.100-47-0

CAS: 100-47-0 Cat. No.: B104458 Formula: C₇H₅N Peso molecolare: 103.12 Beilstein Registry Number: 506893 Numero EC: 202-855-7

QUALITÀ & PUREZZA ≥99%(GC)

Synonyms

9V9APP5H5S | AI3-24184 | AM10697 | MFCD00001770 | UN2224 | C09814 | Benzonitrile, for HPLC, 99.9% | J-000140 | NCGC00091747-01 | SCHEMBL6640 | Tox21_201982 | CAS-100-47-0 | benzonitrile solvent | EC 202-855-7 | Benzene, cyano- | Benzoic acid nitrile | BEN

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifiche

Sinonimi

9V9APP5H5S | AI3-24184 | AM10697 | MFCD00001770 | UN2224 | C09814 | Benzonitrile, for HPLC, 99.9% | J-000140 | NCGC00091747-01 | SCHEMBL6640 | Tox21_201982 | CAS-100-47-0 | benzonitrile solvent | EC 202-855-7 | Benzene, cyano- | Benzoic acid nitrile | BEN

Specifiche e purezza

≥99%(GC)

Condizioni di conservazione di stoccaggio

Room temperature,Desiccated

Spedito in

FedEx DG Service

Purezza

≥99%(GC)

Nomi e identificatori

Pubchem Sid

508816414

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

2

RTECS

DI2450000

Numero UN

2224

Gruppo di imballaggio

II

Peso molecolare

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
• Descrizione: 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

Obiettivi associati (umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Slightly soluble in cold water, soluble in hot water, easily soluble in ethanol and ether.
• Indice di rifrazione: 1.5289
• Punto di infiammabilità (°F): 158 °F
• Punto di infiammabilità (°C): 71℃
• Punto di ebollizione (°C): 190.7°C
• Punto di fusione (°C): -12.75°C
• Peso molecolare: 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