3-(Hydroxymethyl)phenylboronic acid pinacol ester - ≥96% , CAS No.443776-76-9

CAS: 443776-76-9 Cat. No.: H170388 Molecular Weight: 234.1 EC Number: 805-532-4

GRADE & PURITY ≥96%

Synonyms

3-Hydroxymethylphenylboronic acid pinacol ester | 3-Hydroxymethylphenylboronic acid, pinacol ester | SY031001 | AMY29863 | J-510883 | EN300-1614322 | 3-(Hydroxymethyl)benzeneboronic acid pinacol ester | 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-ben

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-Hydroxymethylphenylboronic acid pinacol ester | 3-Hydroxymethylphenylboronic acid, pinacol ester | SY031001 | AMY29863 | J-510883 | EN300-1614322 | 3-(Hydroxymethyl)benzeneboronic acid pinacol ester | 3-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-ben

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CO
• IUPAC Name: [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• InChIKey: ZEWWJJQAFTXUIS-UHFFFAOYSA-N
• INCHI: 1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8,15H,9H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CO
• WGK Germany: 3
• Molecular Weight: 234.1
• Reaxy-Rn: 19330702
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19330702&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Primary alcohols Organometalloid compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyl alcohol - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organic metalloid moeity - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Melt Point(°C): 46 °C
• Molecular Weight: 234.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 234.143 Da
• Monoisotopic Mass: 234.143 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• 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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