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

• ChemBase ID: 142840
• Molecular Formular: C11H17BO3S
• Molecular Mass: 240.12688
• Monoisotopic Mass: 240.0991458
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(ccs1)OC
• Canonical SMILES: COc1ccsc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BO3S/c1-10(2)11(3,4)15-12(14-10)9-8(13-5)6-7-16-9/h6-7H,1-5H3
• InChIKey: FXKKXDGOIQJEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(3-methoxy-2-thienyl)-1,3,2-dioxaborolane; 3-Methoxythiophene-2-boronic acid pinacol ester; 3-甲氧基噻吩-2-硼酸频哪醇酯

Database IDs

• CAS Number: 1310384-98-5
• MDL Number: MFCD09837621
• PubChem SID: 162237066
• PubChem CID: 45588124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2416
• LogD (pH = 7.4): 3.2416
• Log P: 3.2416
• Molar Refractivity: 58.442 cm^3
• Polarizability: 25.189693 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H17BO3S

DETAILS

Sigma Aldrich - 709875

Packaging
1, 5 g in glass bottle