≥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 | 504772052 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504772052 |
| Kanonisches Lächeln | B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C#N |
| IUPAC Name | 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile |
| InChIKey | RMNLMKOJDVKOHO-UHFFFAOYSA-N |
| INCHI | 1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3 |
| Isomere SMILES | B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C#N |
| WGK Deutschland | 3 |
| Molekulargewicht | 258.04 |
| Reaxy-Rn | 41615000 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41615000&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 | Organic acids and derivatives |
| Klasse | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives |
| Direct Parent | Alpha amino acids and derivatives |
| Alternative Parents | Benzonitriles Dicarboxylic acids and derivatives Trialkylamines Boronic acid derivatives Oxacyclic compounds Organic metalloid salts Nitriles Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid or derivatives - Benzonitrile - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Boronic acid derivative - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Cyanide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound |
| Beschreibung | This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
| External Descriptors | Not available |
| Molekulargewicht | 258.040 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 258.081 Da |
| Monoisotopic Mass | 258.081 Da |
| Topological Polar Surface Area | 79.600 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 399.000 |
| 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 |
F2310712