6-phenyl-2-(pyridin-2-yl)-1,3,6,2-dioxazaborocane

• ChemBase ID: 142375
• Molecular Formular: C15H17BN2O2
• Molecular Mass: 268.11868
• Monoisotopic Mass: 268.13830819
• SMILES: B1(OCCN(CCO1)c1ccccc1)c1ccccn1
• Canonical SMILES: c1ccc(cc1)N1CCOB(OCC1)c1ccccn1
• InChI: InChI=1S/C15H17BN2O2/c1-2-6-14(7-3-1)18-10-12-19-16(20-13-11-18)15-8-4-5-9-17-15/h1-9H,10-13H2
• InChIKey: QDIQDVHNUYDVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-(pyridin-2-yl)-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 6-phenyl-2-(pyridin-2-yl)-1,3,6,2-dioxazaborocane
• Synonyms: [[2,2′-(Phenylimino-κN)bis[ethanolato-κO]](2-)]-2-pyridinylboron; 2-Pyridineboronic acid N-phenyldiethanolamine ester; 吡啶-2-硼酸 N-苯胺二乙醇酯

Database IDs

• CAS Number: 662138-96-7
• MDL Number: MFCD06798116
• PubChem SID: 24883522; 162236605
• PubChem CID: 16119965

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4374976
• LogD (pH = 7.4): 4.4376974
• Log P: 4.4377
• Molar Refractivity: 74.2733 cm^3
• Polarizability: 30.163155 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3175
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 41-67
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H318
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3175 4.1/PG 2

Product Information

• Empirical Formula (Hill Notation): C15H17BN2O2

DETAILS

Sigma Aldrich - 647284

General description
May contain varying amounts of isopropanol and N-phenyldiethanolamine as stabilizers
Packaging
1, 5, 10 g in glass bottle
Application
Reactant involved in Suzuki-Miyaura cross-coupling reactions for synthesis of 2-pyridylboronate1