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

• ChemBase ID: 144459
• Molecular Formular: C11H14BNO2S
• Molecular Mass: 235.11036
• Monoisotopic Mass: 235.08383009
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)C#N
• Canonical SMILES: N#Cc1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H14BNO2S/c1-10(2)11(3,4)15-12(14-10)9-6-5-8(7-13)16-9/h5-6H,1-4H3
• InChIKey: LKRPJAKTFWEYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonitrile
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonitrile
• Synonyms: 5-Cyanothiophene-2-boronic acid pinacol ester

Database IDs

• CAS Number: 676501-85-2
• MDL Number: MFCD09952061
• PubChem SID: 162238674
• PubChem CID: 45790727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4625
• LogD (pH = 7.4): 3.4625
• Log P: 3.4625
• Molar Refractivity: 57.4845 cm^3
• Polarizability: 24.523403 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14BNO2S

DETAILS

Sigma Aldrich - 723363

Packaging
1, 5 g in glass bottle
250 mg in glass bottle