4-Aminomethylphenylboronic acid pinacol ester HCl - ≥95% , CAS No.850568-55-7

CAS: 850568-55-7 Cat. No.: A187049 Molecular Weight: 269.6 EC Number: 692-575-5

GRADE & PURITY ≥95%

Synonyms

Triethylaluminum, technical | Cekusil universal A | EN300-1698805 | MFCD02179455 | Fenylmerkurinitrat | DTXSID00930136 | trimethy aluminium | 4-Aminomethylphenylboronic acid, pinacol ester hydrochloride | 4-Aminomethylphenylboronic acid pinacol ester hydr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Triethylaluminum, technical | Cekusil universal A | EN300-1698805 | MFCD02179455 | Fenylmerkurinitrat | DTXSID00930136 | trimethy aluminium | 4-Aminomethylphenylboronic acid, pinacol ester hydrochloride | 4-Aminomethylphenylboronic acid pinacol ester hydr

Specifications & Purity

≥95%

Storage

Store at 2-8°C

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: 504768462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768462
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN.Cl
• IUPAC Name: [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
• InChIKey: KPECMJIHZZWTJN-UHFFFAOYSA-N
• INCHI: 1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;/h5-8H,9,15H2,1-4H3;1H
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN.Cl
• WGK Germany: 3
• Molecular Weight: 269.6
• Reaxy-Rn: 22156695
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22156695&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organoboron compounds Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Organic salt - Primary amine - Amine - Organooxygen compound - Organonitrogen compound - Organoboron compound - Primary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic chloride salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• Melt Point(°C): 228-238°C
• Molecular Weight: 269.580 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 269.135 Da
• Monoisotopic Mass: 269.135 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 257.000
• 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: 2

XLogP3