Phenylboronic acid 1,3-propanediol ester - ≥99% , CAS No.4406-77-3

CAS: 4406-77-3 Cat. No.: P170370 Molecular Weight: 161.99 EC Number: 624-999-3 PubChem CID: 642685

GRADE & PURITY ≥99%

Synonyms

QLWMDSAMEIJLQB-UHFFFAOYSA-N | Phenyl boronic acid glycol ester | BS-16842 | D71701 | Phenylboronic acid 1,3-propanediol ester | Phenylboronic acid 1,3-propanediol ester, 99% | 2-phenyl-1,3,2-dioxaborinane | InChI=1/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

QLWMDSAMEIJLQB-UHFFFAOYSA-N | Phenyl boronic acid glycol ester | BS-16842 | D71701 | Phenylboronic acid 1, 3-propanediol ester | Phenylboronic acid 1, 3-propanediol ester, 99% | 2-phenyl-1, 3, 2-dioxaborinane | InChI=1/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-1

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: B1(OCCCO1)C2=CC=CC=C2
• IUPAC Name: 2-phenyl-1,3,2-dioxaborinane
• InChIKey: QLWMDSAMEIJLQB-UHFFFAOYSA-N
• INCHI: 1S/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2
• Isomeric SMILES: B1(OCCCO1)C2=CC=CC=C2
• PubChem CID: 642685
• Molecular Weight: 161.99

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Sensitivity: Moisture sensitive
• Refractive Index: n20/D 1.528
• Boil Point(°C): 106 °C
• Molecular Weight: 162.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 162.085 Da
• Monoisotopic Mass: 162.085 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 128.000
• 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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