4-(Dimethylamino)phenylboronic Acid Pinacol Ester - ≥98% , CAS No.171364-78-6

CAS: 171364-78-6 Cat. No.: D120057 Molecular Weight: 247.15 EC Number: 675-013-3

GRADE & PURITY ≥98%

Synonyms

SCHEMBL30520 | N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline | N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline | 4-(n,n-dimethylamino)phenylboronic acid,pinacol ester | Z1336745082 | 4-(N,N-Dimethylamino)phenylboronic aci

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL30520 | N, N-dimethyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)aniline | N, N-dimethyl-4-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)aniline | 4-(n, n-dimethylamino)phenylboronic acid, pinacol ester | Z1336745082 | 4-(N, N-Dimethylamino)phenylboronic aci

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193101
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193101
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C)C
• IUPAC Name: N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• InChIKey: DGMLJJIUOFKPKB-UHFFFAOYSA-N
• INCHI: 1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6/h7-10H,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C)C
• Molecular Weight: 247.15
• Reaxy-Rn: 7810185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7810185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organooxygen compound - Organoboron compound - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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: Light Sensitive,Air Sensitive
• Melt Point(°C): 125°C
• Molecular Weight: 247.140 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.174 Da
• Monoisotopic Mass: 247.174 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 280.000
• 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

References

1. Qiuyu Lin, Luyun Xue, Jiannan Sun, Yuanchao Wang, Heyong Cheng.  (2022)  Suzuki C–C Coupling in Paper Spray Ionization: Microsynthesis of Biaryls and High-Sensitivity MS Detection of Aryl Bromides.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:36074999] [10.1021/jasms.2c00192]