3-Formylphenylboronic acid, pinacol ester(contains varying amounts of Anhydride) - ≥98% , CAS No.380151-86-0

CAS: 380151-86-0 Cat. No.: F170020 Molecular Weight: 232.08 EC Number: 674-994-5

GRADE & PURITY ≥98%

Synonyms

3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde | 3-FORMYL BENZENE BORONIC ACID PINACOL ESTER | 3-Formylphenylboronic acid pinacol ester | A823962 | F20421 | 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzaldehyde | IFYMOLFMYIDYEN-UHFFFAOYSA-N |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzaldehyde | 3-FORMYL BENZENE BORONIC ACID PINACOL ESTER | 3-Formylphenylboronic acid pinacol ester | A823962 | F20421 | 3-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-benzaldehyde | IFYMOLFMYIDYEN-UHFFFAOYSA-N |

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193171
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193171
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C=O
• IUPAC Name: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• InChIKey: IFYMOLFMYIDYEN-UHFFFAOYSA-N
• INCHI: 1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-9H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C=O
• Molecular Weight: 232.08
• Reaxy-Rn: 9047736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9047736&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Aryl-aldehyde - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organoboron compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: air & light sensitive
• Melt Point(°C): 51-55°C
• Molecular Weight: 232.090 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 232.127 Da
• Monoisotopic Mass: 232.127 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• 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

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