| Pubchem Sid | 504767878 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504767878 |
| Canonical Smiles | COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)O |
| IUPAC Name | 4-hydroxy-3-methoxy-5-nitrobenzoic acid |
| InChIKey | AEDVAGWYAKIOIM-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12) |
| Isomeric SMILES | COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)O |
| Molecular Weight | 213.144 |
| Reaxy-Rn | 2860354 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2860354&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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | Nitrophenyl ethers M-methoxybenzoic acids and derivatives Nitrophenols Methoxyphenols Hydroxybenzoic acid derivatives Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - M-methoxybenzoic acid or derivatives - Nitrophenyl ether - Hydroxybenzoic acid - Methoxyphenol - Nitrophenol - Benzoic acid - Nitrobenzene - Methoxyaniline - Methoxybenzene - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Anisole - Alkyl aryl ether - Phenol - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 K2229627 | Certificate of Analysis | Sep 08, 2025 | H191169 |
| K2229628 | Certificate of Analysis | Sep 08, 2025 | H191169 |
| K2229629 | Certificate of Analysis | Sep 08, 2025 | H191169 |
| K2229630 | Certificate of Analysis | Sep 08, 2025 | H191169 |
| K2229631 | Certificate of Analysis | Sep 08, 2025 | H191169 |
| K2229632 | Certificate of Analysis | Sep 08, 2025 | H191169 |
| Molecular Weight | 213.140 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 213.027 Da |
| Monoisotopic Mass | 213.027 Da |
| Topological Polar Surface Area | 113.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 262.000 |
| 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 |
