4,4,5,5-tetramethyl-2-[4-(thiophen-2-ylmethyl)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 77930
• Molecular Formular: C17H21BO2S
• Molecular Mass: 300.22344
• Monoisotopic Mass: 300.13553131
• SMILES: B1(c2ccc(cc2)Cc2cccs2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C17H21BO2S/c1-16(2)17(3,4)20-18(19-16)14-9-7-13(8-10-14)12-15-6-5-11-21-15/h5-11H,12H2,1-4H3
• InChIKey: OPJUSDABOPHYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[4-(thiophen-2-ylmethyl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[4-(thiophen-2-ylmethyl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-tetramethyl-2-[4-(thien-2-ylmethyl)phenyl]-1,3,2-dioxaborolane; 4,4,5,5-Tetramethyl-2-[4-(thien-2-ylmethyl)phenyl]-1,3,2-dioxaborolane; 4-(Thien-2-ylmethyl)benzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 1007847-76-8
• MDL Number: MFCD11841077
• PubChem SID: 162042771
• PubChem CID: 43811052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8037
• LogD (pH = 7.4): 5.8037
• Log P: 5.8037
• Molar Refractivity: 82.4942 cm^3
• Polarizability: 34.008137 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%