4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane

• ChemBase ID: 92933
• Molecular Formular: C12H17BO4S
• Molecular Mass: 268.13698
• Monoisotopic Mass: 268.09406042
• SMILES: O1c2csc(c2OCC1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1scc2c1OCCO2
• InChI: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3
• InChIKey: HRLHWIMNIQOHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane
• Synonyms: 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine; 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine; 2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-boronic acid, pinacol ester 97%

Database IDs

• CAS Number: 250726-93-3
• MDL Number: MFCD08060541
• PubChem SID: 162079631
• PubChem CID: 15417854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8111
• LogD (pH = 7.4): 2.8111
• Log P: 2.8111
• Molar Refractivity: 62.9362 cm^3
• Polarizability: 27.005705 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92.5-94.5°C

Safety Information

• Storage Warning: Toxic/Store under inert gas

Product Information

• Purity: 95%