1,3,6-Hexanetricarbonitrile - ≥98%(HPLC) , CAS No.1772-25-4

CAS: 1772-25-4 Cat. No.: H157139 분자식: C₉H₁₁N₃ 분자량: 161.21 EC 번호: 217-199-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

UNII-SJY3YNQ3SI | HSDB 5855 | DTXSID4041234 | SCHEMBL1323168 | 1,3,6-TRICYANOHEXANE | CAS-1772-25-4 | 1,3,6-Hexanetricarbonitrile | SJY3YNQ3SI | 4-Cyanosuberonitrile | hexane-1,3,6-tricarbonitrile | EINECS 217-199-7 | CHEMBL3183751 | HTCN

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

동의어

UNII-SJY3YNQ3SI | HSDB 5855 | DTXSID4041234 | SCHEMBL1323168 | 1,3,6-TRICYANOHEXANE | CAS-1772-25-4 | 1,3,6-Hexanetricarbonitrile | SJY3YNQ3SI | 4-Cyanosuberonitrile | hexane-1,3,6-tricarbonitrile | EINECS 217-199-7 | CHEMBL3183751 | HTCN

사양 및 순도

≥98%(HPLC)

보관 조건

Room temperature,Argon charged,Desiccated

배송

Normal

순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 504752694
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752694
• 정식 스마일: C(CC#N)CC(CCC#N)C#N
• IUPAC Name: hexane-1,3,6-tricarbonitrile
• InChIKey: LNLFLMCWDHZINJ-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2
• 이성체 SMILES: C(CC#N)CC(CCC#N)C#N
• 분자량: 161.21
• Reaxy-Rn: 1859243
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859243&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

• 감도: Air Sensitive
• 굴절률: 1.47
• 발화점(°C): 85°C(lit.)
• 끓는점(°C): 200°C/0.2mmHg(lit.)
• 분자량: 161.200 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 161.095 Da
• Monoisotopic Mass: 161.095 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

참고 문헌

1. Shu Yang, Haonan Huang, Hailin Shen, Mengyuan Zhou, Liang Yuan, Yunyun Gao, Jinlei Zhang, Yike Wei, Changchun Ye, Weishan Li, Zhenghui Pan.  (2025)  Multi-functional nitrile-based electrolyte additives enable stable lithium metal batteries with high-voltage nickel-rich cathodes.  Chemical Science,  16  (10): (4501-4511).  [PMID:39926713] [10.1039/D4SC08045A]

자주 묻는 질문

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1772-25-4, the molecular formula is C9H11N3, and the molecular weight is 161.21 g/mol. InChIKey LNLFLMCWDHZINJ-UHFFFAOYSA-N.