≥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 | COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OCCCCl |
|---|---|
| IUPAC Name | methyl 4-(3-chloropropoxy)-5-methoxy-2-nitrobenzoate |
| InChIKey | UMBVDMOFTQTPPF-UHFFFAOYSA-N |
| INCHI | 1S/C12H14ClNO6/c1-18-10-6-8(12(15)19-2)9(14(16)17)7-11(10)20-5-3-4-13/h6-7H,3-5H2,1-2H3 |
| Isomeric SMILES | COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OCCCCl |
| PubChem CID | 23032992 |
| Molecular Weight | 303.69 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | M-methoxybenzoic acids and derivatives Nitrophenyl ethers Benzoic acid esters Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Alkyl chlorides Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Nitrophenyl ether - M-methoxybenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Methoxyaniline - Phenol ether - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Benzoyl - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Alkyl halide - Alkyl chloride - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound |
| Description | 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 |
| Molecular Weight | 303.690 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 303.051 Da |
| Monoisotopic Mass | 303.051 Da |
| Topological Polar Surface Area | 90.600 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 334.000 |
| 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 |
