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

• ChemBase ID: 297904
• Molecular Formular: C14H17BO2S
• Molecular Mass: 260.15958
• Monoisotopic Mass: 260.10423118
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1csc2c1cccc2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1csc2c1cccc2
• InChI: InChI=1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)11-9-18-12-8-6-5-7-10(11)12/h5-9H,1-4H3
• InChIKey: LTSGSDOTQABJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(1-benzothiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Benzo[b]thiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaboro lane; 4,4,5,5-Tetramethyl-2-benzo[b]thiophen-3-yl-1,3,2-dioxaborolane; Benzo[b]thiophene-3-boronic acid pinacol ester; 苯并[b]噻吩-3-硼酸频哪酯

Database IDs

• CAS Number: 171364-86-6
• MDL Number: MFCD11110552
• PubChem SID: 180683435
• PubChem CID: 10658979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6462
• LogD (pH = 7.4): 4.6462
• Log P: 4.6462
• Molar Refractivity: 69.0532 cm^3
• Polarizability: 30.202332 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%