4,4,5,5-tetramethyl-2-{5-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl}-1,3,2-dioxaborolane

• ChemBase ID: 144489
• Molecular Formular: C20H28B2O4S2
• Molecular Mass: 418.18592
• Monoisotopic Mass: 418.16151218
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)c1ccc(s1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(s1)c1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H28B2O4S2/c1-17(2)18(3,4)24-21(23-17)15-11-9-13(27-15)14-10-12-16(28-14)22-25-19(5,6)20(7,8)26-22/h9-12H,1-8H3
• InChIKey: XWWXVHGWYCXJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{5-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{5-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl}-1,3,2-dioxaborolane
• Synonyms: 2,2′-Bithiophene-5,5′-diboronic acid bis(pinacol) ester; 2,2′-二噻吩-5,5′-二硼酸二频哪醇酯

Database IDs

• CAS Number: 239075-02-6
• MDL Number: MFCD06798112
• PubChem SID: 24883504; 162238703
• PubChem CID: 10938646

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1184
• LogD (pH = 7.4): 6.1184
• Log P: 6.1184
• Molar Refractivity: 102.604 cm^3
• Polarizability: 45.974606 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 208-212 °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: 97%
• Empirical Formula (Hill Notation): C20H28B2O4S2

DETAILS

Sigma Aldrich - 647020

Packaging
1, 5 g in glass bottle