Hexanenitrile - ≥97%(GC) , CAS No.628-73-9

CAS: 628-73-9 Cat. No.: H157040 분자식: C₆H₁₁N 분자량: 97.16 Beilstein Registry Number: 2324 EC 번호: 211-052-0

등급 & 순도 ≥97%(GC)

Storage

Room temperature

Shipped In

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사양

사양 및 순도

≥97%(GC)

보관 조건

Room temperature

배송

FedEx DG Service

순수함

≥97%(GC)

이름과 식별자

Pubchem Sid

488181635

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181635

정식 스마일

CCCCCC#N

IUPAC Name

hexanenitrile

InChIKey

AILKHAQXUAOOFU-UHFFFAOYSA-N

INCHI

1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3

이성체 SMILES

CCCCCC#N

WGK 독일

3

RTECS

MO3900000

분자량

97.16

Beilstein

2324

Reaxy-Rn

1633601

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633601&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

화학 및 물리적 특성

• 굴절률: 1.41
• 발화점(°F): 109.4 °F
• 발화점(°C): 43 °C
• 끓는점(°C): 160 °C
• 분자량: 97.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 97.0891 Da
• Monoisotopic Mass: 97.0891 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 67.500
• 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