4,7-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole

• ChemBase ID: 141673
• Molecular Formular: C18H26B2N2O4S
• Molecular Mass: 388.09704
• Monoisotopic Mass: 388.17993912
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c2c1nsn2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(c2c1nsn2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26B2N2O4S/c1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20/h9-10H,1-8H3
• InChIKey: DHWADSHFLSDMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4,7-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
• Synonyms: Benzo[c]-1,2,3-thiadiazol-4,7-diyl-4,7-diboronic acid dipinacol ester; 2,1,3-Benzothiadiazole-4,7-bis(boronic acid pinacol ester); 4,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c][1,2,5]thiadiazole; 苯并[c]-1,2,3-噻二唑-4,7-二基-4,7-二硼酸二频哪醇酯; 2,1,3-苯并噻二唑-4,7-双(硼酸频哪醇酯)

Database IDs

• CAS Number: 934365-16-9
• MDL Number: MFCD11656086
• PubChem SID: 162235907
• PubChem CID: 46739758

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.8288
• LogD (pH = 7.4): 5.8288
• Log P: 5.8288
• Molar Refractivity: 95.8506 cm^3
• Polarizability: 42.15987 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 207-212 °C

Safety Information

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

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C18H26B2N2O4S

DETAILS

Sigma Aldrich - 702803

Packaging
1 g in glass bottle