≥96% 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 | 504758501 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504758501 |
| Canonical Smiles | CC(C)(C)OC(=O)C1=CC(=CC=C1)Br |
| IUPAC Name | tert-butyl 3-bromobenzoate |
| InChIKey | NPVLZVSAZXTBSR-UHFFFAOYSA-N |
| INCHI | 1S/C11H13BrO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3 |
| Isomeric SMILES | CC(C)(C)OC(=O)C1=CC(=CC=C1)Br |
| PubChem CID | 334079 |
| Molecular Weight | 257.1 |
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 | Benzoic acid esters |
| Alternative Parents | 3-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acid esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| 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 |
|---|---|---|---|
 E2625685 | Certificate of Analysis | May 26, 2026 | T186042 |
| K2219162 | Certificate of Analysis | Sep 04, 2025 | T186042 |
| K2219163 | Certificate of Analysis | Sep 04, 2025 | T186042 |
| K2219164 | Certificate of Analysis | Sep 04, 2025 | T186042 |
| K2219166 | Certificate of Analysis | Sep 04, 2025 | T186042 |
| K2219167 | Certificate of Analysis | Sep 04, 2025 | T186042 |
| Molecular Weight | 257.120 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 256.01 Da |
| Monoisotopic Mass | 256.01 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 208.000 |
| 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 |
