≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 508807817 |
|---|---|
| Canonical Smiles | CC1=CC(=C(C(=C1)[N+](=O)[O-])OC)[N+](=O)[O-] |
| IUPAC Name | 2-methoxy-5-methyl-1,3-dinitrobenzene |
| InChIKey | HVNUPXQONRHUOX-UHFFFAOYSA-N |
| INCHI | 1S/C8H8N2O5/c1-5-3-6(9(11)12)8(15-2)7(4-5)10(13)14/h3-4H,1-2H3 |
| Isomeric SMILES | CC1=CC(=C(C(=C1)[N+](=O)[O-])OC)[N+](=O)[O-] |
| Molecular Weight | 212.16 |
| Beilstein | 6(4)2152 |
| Reaxy-Rn | 1983216 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1983216&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Nitrotoluenes |
| Direct Parent | Dinitrotoluenes |
| Alternative Parents | Nitrophenyl ethers Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers 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 - Nitrophenyl ether - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen 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 |
| Solubility | Soluble in Toluene |
|---|---|
| x_melt_point_char | 124 °C |
| Molecular Weight | 212.160 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 212.043 Da |
| Monoisotopic Mass | 212.043 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 235.000 |
| 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 |
C2311045