3-(N,N-Dimethylamino)phenylboronic acid, pinacol ester - ≥95% , CAS No.325142-87-8

CAS: 325142-87-8 Cat. No.: N183703 Molecular Weight: 247.1 EC Number: 691-749-8

GRADE & PURITY ≥95%

Synonyms

3-(N,N-Dimethylamino)phenylboronic acid pinacol ester | N,N-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline | DTXSID80592135 | 3-(N,N-dimethylamino)phenylboronic acid, pinacol ester, AldrichCPR | EN300-1674551 | D71812 | AKOS015960130 | N,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-(N, N-Dimethylamino)phenylboronic acid pinacol ester | N, N-Dimethyl-3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)aniline | DTXSID80592135 | 3-(N, N-dimethylamino)phenylboronic acid, pinacol ester, AldrichCPR | EN300-1674551 | D71812 | AKOS015960130 | N,

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768672
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768672
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N(C)C
• IUPAC Name: N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• InChIKey: BIJRPONWUBCGES-UHFFFAOYSA-N
• INCHI: 1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)11-8-7-9-12(10-11)16(5)6/h7-10H,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N(C)C
• Molecular Weight: 247.1
• Reaxy-Rn: 8980389
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8980389&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 Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - 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

• 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: 288.000
• 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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