≥95% 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.
| Canonical Smiles | CC1=C(C=C(C=C1)CN)[N+](=O)[O-] |
|---|---|
| IUPAC Name | (4-methyl-3-nitrophenyl)methanamine |
| InChIKey | SYGIBQOBTAYVCA-UHFFFAOYSA-N |
| INCHI | 1S/C8H10N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5,9H2,1H3 |
| Isomeric SMILES | CC1=C(C=C(C=C1)CN)[N+](=O)[O-] |
| Molecular Weight | 166.18 |
| Reaxy-Rn | 2641468 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2641468&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 | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitrotoluenes Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitrotoluene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Toluene - Aralkylamine - 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 - Hydrocarbon derivative - Primary amine - Organic oxide - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organic salt - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 166.180 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 166.074 Da |
| Monoisotopic Mass | 166.074 Da |
| Topological Polar Surface Area | 71.800 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 167.000 |
| 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 |
