Glutaronitrile - ≥96%(GC) , CAS No.544-13-8

CAS: 544-13-8 Cat. No.: G156831 Molecular Weight: 94.12 EC Number: 208-861-6

GRADE & PURITY ≥96%(GC)

Synonyms

G0072 | EINECS 208-861-6 | A843532 | 01ZI68F3CQ | DTXSID6060266 | EN300-300474 | F0001-1431 | Glutaronitrile, 99% | WLN: NC3CN | BRN 1738385 | D95363 | 4-02-00-01941 (Beilstein Handbook Reference) | AI3-07024 | Glutaric acid dinitrile | FT-0657164 | Gluta

Storage

Room temperature,Argon charged

Shipped In

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Overview

Glutaronitrile (1,3-Dicyanopropane) was used in the preparation of dicarbonyl compounds.

Specifications

Synonyms

G0072 | EINECS 208-861-6 | A843532 | 01ZI68F3CQ | DTXSID6060266 | EN300-300474 | F0001-1431 | Glutaronitrile, 99% | WLN: NC3CN | BRN 1738385 | D95363 | 4-02-00-01941 (Beilstein Handbook Reference) | AI3-07024 | Glutaric acid dinitrile | FT-0657164 | Gluta

Specifications & Purity

≥96%(GC)

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: C(CC#N)CC#N
• IUPAC Name: pentanedinitrile
• InChIKey: ZTOMUSMDRMJOTH-UHFFFAOYSA-N
• INCHI: 1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2
• Isomeric SMILES: C(CC#N)CC#N
• WGK Germany: 3
• RTECS: YI3500000
• Molecular Weight: 94.12
• Reaxy-Rn: 1738385
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1738385&ln=

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: a small molecule

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 water, alcohol and chloroform.
• Sensitivity: Hygroscopic
• Refractive Index: 1.44
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 286 °C
• Molecular Weight: 94.110 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 94.0531 Da
• Monoisotopic Mass: 94.0531 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 104.000
• 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

1. Bingying Zhu, Xiaotang Shi, Tianle Zheng, Jianwei Xiong, Ya-Jun Cheng, Yonggao Xia.  (2022)  Usefulness of uselessness: Teamwork of wide temperature electrolyte enables LFP/Li cells from -40 °C to 140 °C.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2022.140698]