≥97% 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=CC(=C1[N+](=O)[O-])O)Br |
|---|---|
| IUPAC Name | 4-bromo-3-methyl-2-nitrophenol |
| InChIKey | HXNNJFUSAYWUFT-UHFFFAOYSA-N |
| INCHI | 1S/C7H6BrNO3/c1-4-5(8)2-3-6(10)7(4)9(11)12/h2-3,10H,1H3 |
| Isomeric SMILES | CC1=C(C=CC(=C1[N+](=O)[O-])O)Br |
| Alternate CAS | 85598-12-5 |
| PubChem CID | 13088179 |
| Molecular Weight | 232.03 |
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 | Phenols |
| Subclass | Nitrophenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrophenols |
| Alternative Parents | Nitrobenzenes Nitrotoluenes P-bromophenols Meta cresols Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Organic salts Hydrocarbon derivatives Organobromides Organonitrogen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenol - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - M-cresol - 4-bromophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 232.030 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 230.953 Da |
| Monoisotopic Mass | 230.953 Da |
| Topological Polar Surface Area | 66.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 182.000 |
| 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 |
