2-(5-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 141543
• Molecular Formular: C16H27BO2S
• Molecular Mass: 294.26038
• Monoisotopic Mass: 294.1824815
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H27BO2S/c1-6-7-8-9-10-13-11-12-14(20-13)17-18-15(2,3)16(4,5)19-17/h11-12H,6-10H2,1-5H3
• InChIKey: FWZQTJFOKCBQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(5-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(5-Hexyl-2-thienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 5-Hexyl-2-thiopheneboronic acid pinacol ester; 2-(5-己基-2-噻吩基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 5-己基-2-噻吩硼酸频哪醇酯

Database IDs

• CAS Number: 917985-54-7
• MDL Number: MFCD10567052
• PubChem SID: 162235777
• PubChem CID: 46739072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0962
• LogD (pH = 7.4): 6.0962
• Log P: 6.0962
• Molar Refractivity: 79.9631 cm^3
• Polarizability: 33.633453 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 140-142 °C/0.5 mmHg
• Density: 0.977 g/mL at 25 °C
• Refractive Index: n20/D 1.5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H27BO2S

DETAILS

Sigma Aldrich - 695629

Packaging
1, 5 g in glass bottle