2-(2H-1,3,2-benzodioxaborol-2-yl)-2H-1,3,2-benzodioxaborole

• ChemBase ID: 148497
• Molecular Formular: C12H8B2O4
• Molecular Mass: 237.81152
• Monoisotopic Mass: 238.06086954
• SMILES: B1(Oc2ccccc2O1)B1Oc2ccccc2O1
• Canonical SMILES: c1ccc2c(c1)OB(O2)B1Oc2c(O1)cccc2
• InChI: InChI=1S/C12H8B2O4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H
• InChIKey: WYBQOWXCLDXZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3,2-benzodioxaborol-2-yl)-2H-1,3,2-benzodioxaborole
• IUPAC Traditional name: 2-(1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole
• Synonyms: 2,2′-Bi-1,3,2-benzodioxaborole; Bis(catecholato)diboron; 2,2'-Bibenzo[d][1,3,2]dioxaborole; 2,2′-二-1,3,2-苯并二氧硼烷; 双联邻苯二酚硼酸酯

Database IDs

• CAS Number: 13826-27-2
• MDL Number: MFCD09842343
• PubChem SID: 24870892; 162242672
• PubChem CID: 3488065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3088
• LogD (pH = 7.4): 4.3088
• Log P: 3.4888
• Molar Refractivity: 101.9404 cm^3
• Polarizability: 26.49664 Å^3
• Polar Surface Area: 52.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-196 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H8B2O4

DETAILS

Sigma Aldrich - 473286

Packaging
1, 5 g in glass bottle