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

• ChemBase ID: 238321
• Molecular Formular: C11H14BNO2S
• Molecular Mass: 235.11036
• Monoisotopic Mass: 235.08383009
• SMILES: B1(c2c(C#N)scc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: N#Cc1sccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H14BNO2S/c1-10(2)11(3,4)15-12(14-10)8-5-6-16-9(8)7-13/h5-6H,1-4H3
• InChIKey: HUZWPBPPEDMPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12405473
• PubChem SID: 164294231
• PubChem CID: 15979305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.538
• LogD (pH = 7.4): 3.538
• Log P: 3.538
• Molar Refractivity: 58.3246 cm^3
• Polarizability: 24.5254 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%