≥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.
| Pubchem Sid | 488191258 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488191258 |
| Canonical Smiles | CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Br)C(=O)O |
| IUPAC Name | 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid |
| InChIKey | XRMSYCMCKRUWJD-UHFFFAOYSA-N |
| INCHI | 1S/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16) |
| Isomeric SMILES | CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Br)C(=O)O |
| Molecular Weight | 316.16 |
| Reaxy-Rn | 11111660 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11111660&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 | Phenylcarbamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylcarbamic acid esters |
| Alternative Parents | 3-halobenzoic acids Halobenzoic acids Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Carbamate esters Vinylogous amides Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organobromides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Organic oxides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylcarbamic acid ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Carbamic acid ester - Vinylogous amide - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids. |
| 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 |
|---|---|---|---|
 F23021086 | Certificate of Analysis | Mar 13, 2026 | B355862 |
| J2217261 | Certificate of Analysis | Aug 15, 2025 | B355862 |
| J2217210 | Certificate of Analysis | Aug 15, 2025 | B355862 |
| J2217217 | Certificate of Analysis | Aug 07, 2025 | B355862 |
| J2217218 | Certificate of Analysis | Aug 07, 2025 | B355862 |
| J2217221 | Certificate of Analysis | Aug 07, 2025 | B355862 |
| Molecular Weight | 316.150 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 315.011 Da |
| Monoisotopic Mass | 315.011 Da |
| Topological Polar Surface Area | 75.600 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 327.000 |
| 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 |
