2-Cyanophenylboronic acid MIDA ester - ≥97% , CAS No.1257739-16-4

CAS: 1257739-16-4 Cat. No.: C166755 Summenformel: C₁₂H₁₁BN₂O₄ Molekulargewicht: 258.04 EG-Nummer: 693-305-9

GRADE & PURITY ≥97%

Synonyms

1257739-16-4|2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile|2-Cyanophenylboronic acid MIDA ester|1356823-21-6|DTXSID90746243|MFCD12546009|AKOS022168250|AS-2863|2-Cyanophenylboronic acid MIDA ester, 97%|A910545

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

1257739-16-4 | 2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile | 2-Cyanophenylboronic acid MIDA ester | 1356823-21-6 | DTXSID90746243 | MFCD12546009 | AKOS022168250 | AS-2863 | 2-Cyanophenylboronic acid MIDA ester, 97% | A910545

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504772051
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772051
• Kanonisches Lächeln: B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2C#N
• IUPAC Name: 2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
• InChIKey: RBAKTQMELMUSRQ-UHFFFAOYSA-N
• INCHI: 1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,7-8H2,1H3
• Isomere SMILES: B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2C#N
• WGK Deutschland: 3
• Molekulargewicht: 258.04
• Reaxy-Rn: 41615091
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41615091&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives

• 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 258.040 g/mol
• 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

XLogP3

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1257739-16-4, the molecular formula is C12H11BN2O4, and the molecular weight is 258.04 g/mol. InChIKey RBAKTQMELMUSRQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.