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

CAS: 111-69-3 Cat. No.: N104487 분자식: C₆H₈N₂ 분자량: 108.14 Beilstein Registry Number: 1740005 EC 번호: 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

동의어

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

사양 및 순도

≥99%

보관 조건

Room temperature,Argon charged,Desiccated

배송

FedEx DG Service

순수함

≥99%

이름과 식별자

Pubchem Sid

488180701

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

C(CCC#N)CC#N

WGK 독일

1

RTECS

AV2625000

UN 번호

2205

포장 그룹

III

분자량

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
    • 분류 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Slightly soluble in water, ether and alcohol.
• 감도: Hygroscopic
• 굴절률: 1.437-1.439
• 발화점(°F): 325.4 °F
• 발화점(°C): 163℃
• 끓는점(°C): 295°C
• 녹는점(°C): 1-3°C
• 분자량: 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