2-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbaldehyde

• ChemBase ID: 288024
• Molecular Formular: C11H15BO3S
• Molecular Mass: 238.111
• Monoisotopic Mass: 238.08349574
• SMILES: O=Cc1c(B2OC(C)(C)C(C)(C)O2)scc1
• Canonical SMILES: O=Cc1ccsc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BO3S/c1-10(2)11(3,4)15-12(14-10)9-8(7-13)5-6-16-9/h5-7H,1-4H3
• InChIKey: VKSNHTCPMPMGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbaldehyde
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbaldehyde
• Synonyms: 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbaldehyde

Database IDs

• CAS Number: 632325-55-4
• MDL Number: MFCD09952063
• PubChem SID: 180673555
• PubChem CID: 11817246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1698
• LogD (pH = 7.4): 3.1698
• Log P: 3.1698
• Molar Refractivity: 58.5628 cm^3
• Polarizability: 24.59033 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%