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

• ChemBase ID: 806736
• Molecular Formular: C11H14BNO2S
• Molecular Mass: 235.11036
• Monoisotopic Mass: 235.08383009
• SMILES: CC1(C)OB(OC1(C)C)c1c(csc1)C#N
• Canonical SMILES: N#Cc1cscc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H14BNO2S/c1-10(2)11(3,4)15-12(14-10)9-7-16-6-8(9)5-13/h6-7H,1-4H3
• InChIKey: HXVZWNQWHLJIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonitrile
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonitrile
• Synonyms: 3-CYANOTHIOPHENE-4-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073354-61-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3848
• LogD (pH = 7.4): 3.3848
• Log P: 3.3848
• Molar Refractivity: 58.5405 cm^3
• Polarizability: 24.515358 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%