2,3-Dimethyl-2,3-dinitrobutane - ≥98%(GC) , CAS No.3964-18-9

CAS: 3964-18-9 Cat. No.: D155957 Summenformel: C₆H₁₂N₂O₄ Molekulargewicht: 176.17 Beilstein Registry Number: 1153 EG-Nummer: 223-569-9

GRADE & PURITY ≥98%(GC)

Synonyms

CCRIS 7440 | InChI=1/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H | Q3267064 | 2,3-Dimethyl-2,3-dinitrobutane, 98% | Butane,3-dimethyl-2,3-dinitro- | SCHEMBL186676 | 2,3-Dimethyl-2,3-dinitro-n-butane | NSC1156 | NSC-1156 | D89930 | EINECS 223-569-9 | FT-06

Storage

Room temperature

Shipped In

Normal

Übersicht

2,3-Dimethyl-2,3-dinitrobutane (DMNB) is an additive required for commercial plastic explosives. The product has been used to develop a fast, square-wave voltammetric measurement protocol of taggant (DMNB explosive) at an unmodified carbon fiber electrode. This protocol used a phosphate buffer solution at pH 7.0.

Specifications

Synonyme

CCRIS 7440 | InChI=1/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H | Q3267064 | 2,3-Dimethyl-2,3-dinitrobutane, 98% | Butane,3-dimethyl-2,3-dinitro- | SCHEMBL186676 | 2,3-Dimethyl-2,3-dinitro-n-butane | NSC1156 | NSC-1156 | D89930 | EINECS 223-569-9 | FT-06

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488185426
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185426
• Kanonisches Lächeln: CC(C)(C(C)(C)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2,3-dimethyl-2,3-dinitrobutane
• InChIKey: DWCLXOREGBLXTD-UHFFFAOYSA-N
• INCHI: 1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3
• Isomere SMILES: CC(C)(C(C)(C)[N+](=O)[O-])[N+](=O)[O-]
• WGK Deutschland: 3
• RTECS: EJ9943333
• Molekulargewicht: 176.17
• Beilstein: 1153
• Reaxy-Rn: 1777664
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1777664&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Klasse Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Klasse: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 214-215°C
• Molekulargewicht: 176.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 176.08 Da
• Monoisotopic Mass: 176.08 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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

Referenzen

1. Deyi Zhan, Abdul Saeed, Zixuan Li, Chengming Wang, Zhiwu Yu, Junfeng Wang, Nanjing Zhao, Weihong Xu, Jinhuai Liu.  (2020)  Highly fluorescent scandium-tetracarboxylate frameworks: selective detection of nitro-aromatic compounds, sensing mechanism, and their application.  DALTON TRANSACTIONS,  49  (48): (17737-17744).  [PMID:33237063] [10.1039/D0DT03781H]

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 3964-18-9, the molecular formula is C6H12N2O4, and the molecular weight is 176.17 g/mol. InChIKey DWCLXOREGBLXTD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.