[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanol

• ChemBase ID: 291628
• Molecular Formular: C11H17BO3S
• Molecular Mass: 240.12688
• Monoisotopic Mass: 240.0991458
• SMILES: OCc1cc(B2OC(C)(C)C(C)(C)O2)cs1
• Canonical SMILES: OCc1scc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BO3S/c1-10(2)11(3,4)15-12(14-10)8-5-9(6-13)16-7-8/h5,7,13H,6H2,1-4H3
• InChIKey: IBPANZFESPGCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanol
• IUPAC Traditional name: [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanol
• Synonyms: (4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)methanol

Database IDs

• CAS Number: 864754-05-2
• MDL Number: MFCD08706011
• PubChem SID: 180677159
• PubChem CID: 17749899

CALCULATED PROPERTIES

• Acid pKa: 14.162345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8877
• LogD (pH = 7.4): 2.8876998
• Log P: 2.8877
• Molar Refractivity: 59.4189 cm^3
• Polarizability: 25.14037 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%