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2,6-Dinitrotoluene-α,α,α-d₃ - 98%，98atom%D, high purity , CAS No.93951-90-7
Basic Description
Synonyms
2,6-Dinitrotoluene-(methyl-d3) | 2,6-Dinitrotoluene- alpha , alpha , alpha -d3 | DTXSID80584151 | 2,6-Dinitrotoluene-alpha,alpha,alpha-d3 | 2,6-Dinitrotoluene-alpha,alpha,alpha-d3, 98 atom % D | 1,3-dinitro-2-(trideuteriomethyl)benzene | 2-(~2~H_3_)Methyl
Specifications & Purity
≥98 atom% D,≥98%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Toluenes
Intermediate Tree Nodes
Nitrotoluenes
Direct Parent
Dinitrotoluenes
Alternative Parents
Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Dinitrotoluene - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
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.
Names and Identifiers
Pubchem Sid
504768244
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504768244
IUPAC Name
1,3-dinitro-2-(trideuteriomethyl)benzene
INCHI
InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3/i1D3
InChIKey
XTRDKALNCIHHNI-FIBGUPNXSA-N
Smiles
CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]
Isomeric SMILES
[2H]C([2H])([2H])C1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]
UN Number
3454
Molecular Weight
185.15
Reaxy-Rn
2052046
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052046&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Melt Point(°C)
56-61℃ (lit.)
Molecular Weight
185.150 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
185.052 Da
Monoisotopic Mass
185.052 Da
Topological Polar Surface Area
91.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
198.000
Isotope Atom Count
3
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
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