≥98%(GC) 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.
| パブケム・シド | 488190625 |
|---|---|
| パブケム・シド・ウル | https://pubchem.ncbi.nlm.nih.gov/substance/488190625 |
| カノニカル・スマイル | CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC |
| IUPAC Name | methyl 2-methyl-3-nitrobenzoate |
| InChIKey | CRZGFIMLHZTLGT-UHFFFAOYSA-N |
| INCHI | 1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3 |
| 異性体SMILES | CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC |
| WGKドイツ | 3 |
| 分子量 | 195.17 |
| Beilstein | 1964020 |
| Reaxy-Rn | 1964020 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1964020&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 |
| 分類 | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | Benzoic acid esters Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| 説明 | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | 日付 | 商品 |
|---|---|---|---|
 A2509019 | Certificate of Analysis | Jun 27, 2024 | M158181 |
| L2426567 | Certificate of Analysis | Jun 27, 2024 | M158181 |
| L2426568 | Certificate of Analysis | Jun 27, 2024 | M158181 |
| D2320210 | Certificate of Analysis | Oct 15, 2022 | M158181 |
| D2320215 | Certificate of Analysis | Oct 15, 2022 | M158181 |
| L1813164 | Certificate of Analysis | Oct 15, 2022 | M158181 |
| 溶解度 | Soluble in Methanol |
|---|---|
| 融点（°C） | 67 °C |
| 分子量 | 195.170 g/mol |
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 195.053 Da |
| Monoisotopic Mass | 195.053 Da |
| Topological Polar Surface Area | 72.100 Ų |
| Heavy Atom Count | 14 |
| 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 |
