5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 144222
• Molecular Formular: C11H15BO4S
• Molecular Mass: 254.1104
• Monoisotopic Mass: 254.07841036
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BO4S/c1-10(2)11(3,4)16-12(15-10)8-6-5-7(17-8)9(13)14/h5-6H,1-4H3,(H,13,14)
• InChIKey: YLZRZHOUXZZBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-Carboxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene; 5-Carboxy-2-thienylboronic acid pinacol ester; 5-Carboxythiophene-2-boronic acid pinacol ester

Database IDs

• CAS Number: 779335-05-6
• MDL Number: MFCD09952060
• PubChem SID: 162238438
• PubChem CID: 53217118

CALCULATED PROPERTIES

• Acid pKa: 3.2813377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9568459
• LogD (pH = 7.4): -0.38248998
• Log P: 3.1634
• Molar Refractivity: 59.0191 cm^3
• Polarizability: 25.07437 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-181 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H15BO4S

DETAILS

Sigma Aldrich - 735345

Packaging
1 g in glass bottle