Hexanedinitrile - ≥99% , CAS No.111-69-3

CAS: 111-69-3 Cat. No.: N104487 Fórmula: C₆H₈N₂ Peso molecular: 108.14 Beilstein Registry Number: 1740005 Número EC: 203-896-3

GRADE & PURITY ≥99%

Synonyms

Tox21_300026 | A0168 | Adiponitrile, 99% | Nitrile adipico [Italian] | ADIPONITRILE | Adipyldinitrile | Hexanedinitrile | InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H | AI3-11080 | MLS002415709 | Adipinsaeuredinitril | HSDB 627 | NCGC00090882-01 | UNII-SYT33B891

Storage

Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Specifications

Sinónimos

Tox21_300026 | A0168 | Adiponitrile, 99% | Nitrile adipico [Italian] | ADIPONITRILE | Adipyldinitrile | Hexanedinitrile | InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H | AI3-11080 | MLS002415709 | Adipinsaeuredinitril | HSDB 627 | NCGC00090882-01 | UNII-SYT33B891

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged,Desiccated

Enviado en

FedEx DG Service

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

488180701

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180701

Sonrisas canónicas

C(CCC#N)CC#N

IUPAC Name

hexanedinitrile

InChIKey

BTGRAWJCKBQKAO-UHFFFAOYSA-N

INCHI

1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

Isómeros SMILES

C(CCC#N)CC#N

WGK Alemania

1

RTECS

AV2625000

Número ONU

2205

Grupo de embalaje

III

Peso molecular

108.14

Beilstein

1740005

Reaxy-Rn

1740005

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740005&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

Objetivos asociados (humanos)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water, ether and alcohol.
• Sensibilidad: Hygroscopic
• Índice de refracción: 1.437-1.439
• Punto de inflamación (°F): 325.4 °F
• Punto de inflamación (°C): 163℃
• Punto de ebullición (°C): 295°C
• Punto de fusión (°C): 1-3°C
• Peso molecular: 108.140 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 108.069 Da
• Monoisotopic Mass: 108.069 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 113.000
• 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