tert-Butylmalononitrile - ≥95%(GC) , CAS No.4210-60-0

CAS: 4210-60-0 Cat. No.: T162126 Molecular Weight: 122.17 EC Number: 678-001-6 PubChem CID: 138154

GRADE & PURITY ≥95%(GC)

Synonyms

AMY3297 | s12099 | 2-tert-butylmalononitrile | BS-23858 | MFCD00191326 | SY027482 | 2-(tert-butyl)malononitrile | FT-0693963 | DTXSID30194946 | TUJPHMQZSDKRSL-UHFFFAOYSA-N | AKOS006228202 | SCHEMBL2020134 | tert-Butylmalononitrile | t-Butylmalononitrile |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AMY3297 | s12099 | 2-tert-butylmalononitrile | BS-23858 | MFCD00191326 | SY027482 | 2-(tert-butyl)malononitrile | FT-0693963 | DTXSID30194946 | TUJPHMQZSDKRSL-UHFFFAOYSA-N | AKOS006228202 | SCHEMBL2020134 | tert-Butylmalononitrile | t-Butylmalononitrile |

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504757149
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757149
• Canonical Smiles: CC(C)(C)C(C#N)C#N
• IUPAC Name: 2-tert-butylpropanedinitrile
• InChIKey: TUJPHMQZSDKRSL-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2/c1-7(2,3)6(4-8)5-9/h6H,1-3H3
• Isomeric SMILES: CC(C)(C)C(C#N)C#N
• PubChem CID: 138154
• Molecular Weight: 122.17
• Reaxy-Rn: 1902029

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive,Hygroscopic
• Molecular Weight: 122.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 122.084 Da
• Monoisotopic Mass: 122.084 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 164.000
• 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

References

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2. Bowen Lu, Yongqing Xu, Zewu Zhang, Fan Wu, Xiaoshan Li, Cong Luo, Liqi Zhang.  (2021)  CO2 hydrogenation on CeO2@Cu catalyst synthesized via a solution auto-combustion method.  Journal of CO2 Utilization,      [PMID:] [10.1016/j.jcou.2021.101757]

3. Zhu Mengting, Tonni Agustiono Kurniawan, Ram Avtar, Mohd Hafiz Dzarfan Othman, Tong Ouyang, Huang Yujia, Zhang Xueting, Tjandra Setiadi, Iswanto Iswanto.  (2020)  Applicability of TiO2(B) nanosheets@hydrochar composites for adsorption of tetracycline (TC) from contaminated water.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:33288338] [10.1016/j.jhazmat.2020.123999]

4. Jinqiang Wang, Wenzheng Yu, Nigel J.D. Graham, Lei Jiang.  (2019)  Evaluation of a novel polyamide-polyethylenimine nanofiltration membrane for wastewater treatment: Removal of Cu2+ ions.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2019.123769]

5. Guangfei Liu, Jiaqi Zhu, Ruofei Jin, Jiti Zhou, Zhanming Gao, Jing Wang.  (2019)  Accelerating effects of humin on sulfide-mediated azo dye reduction.  ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,      [PMID:30889399] [10.1016/j.ecoenv.2019.03.047]