≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 | 504769194 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504769194 |
| Canonical Smiles | CC(C)(C)OC(=O)NC1=CC(=C(C=C1)Cl)C(=O)O |
| IUPAC Name | 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid |
| InChIKey | QNRXWUBPCIBQMX-UHFFFAOYSA-N |
| INCHI | 1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16) |
| Isomeric SMILES | CC(C)(C)OC(=O)NC1=CC(=C(C=C1)Cl)C(=O)O |
| Molecular Weight | 271.7 |
| Reaxy-Rn | 15507517 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15507517&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 | Halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Carbamate esters Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylcarbamic acid ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Carbamic acid ester - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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 |
| Molecular Weight | 271.690 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 271.061 Da |
| Monoisotopic Mass | 271.061 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 |
J2225370