ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

• ChemBase ID: 290394
• Molecular Formular: C13H19BO4S
• Molecular Mass: 282.16356
• Monoisotopic Mass: 282.10971049
• SMILES: O=C(c1ccc(B2OC(C)(C)C(C)(C)O2)s1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO4S/c1-6-16-11(15)9-7-8-10(19-9)14-17-12(2,3)13(4,5)18-14/h7-8H,6H2,1-5H3
• InChIKey: PYGJQRFSPUBYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
• Synonyms: Ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

Database IDs

• CAS Number: 1150271-60-5
• PubChem SID: 180675925
• PubChem CID: 46739336

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1376
• LogD (pH = 7.4): 4.1376
• Log P: 4.1376
• Molar Refractivity: 68.5368 cm^3
• Polarizability: 28.98122 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%