2,3-Dimethyl-2,3-dinitrobutane - CAS 3964-18-9
Catalog: |
BB024069 |
Product Name: |
2,3-Dimethyl-2,3-dinitrobutane |
CAS: |
3964-18-9 |
Synonyms: |
2,3-dimethyl-2,3-dinitrobutane |
IUPAC Name: | 2,3-dimethyl-2,3-dinitrobutane |
Description: | 2,3-Dimethyl-2,3-dinitrobutane (CAS# 3964-18-9) is used as an analyte in the detection of explosives. It has been used to prepare an all-organic symmetric redox-flow battery. |
Molecular Weight: | 176.17 |
Molecular Formula: | C6H12N2O4 |
Canonical SMILES: | CC(C)(C(C)(C)[N+](=O)[O-])[N+](=O)[O-] |
InChI: | InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3 |
InChI Key: | DWCLXOREGBLXTD-UHFFFAOYSA-N |
Boiling Point: | 219.8 °C at 760 mmHg |
Density: | 1.149 g/cm3 |
Appearance: | Solid |
MDL: | MFCD00007392 |
LogP: | 2.14340 |
GHS Hazard Statement: | H300 (88.46%): Fatal if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P310, P321, P330, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22646742 | 20120628 | Terahertz spectroscopy of the explosive taggant 2,3-dimethyl-2,3-dinitrobutane | The journal of physical chemistry. A |
20486263 | 20100615 | Identification of explosives and explosive formulations using laser electrospray mass spectrometry | Rapid communications in mass spectrometry : RCM |
19670345 | 20090901 | Fragmentation pathways of 2,3-dimethyl-2,3-dinitrobutane cations in the gas phase | Rapid communications in mass spectrometry : RCM |
19180622 | 20090101 | A luminescent microporous metal-organic framework for the fast and reversible detection of high explosives | Angewandte Chemie (International ed. in English) |
18196520 | 20080201 | Analysis of volatile components of drugs and explosives by solid phase microextraction-ion mobility spectrometry | Journal of separation science |
Complexity: | 187 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.07970687 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.07970687 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 91.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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