4,4,5,5-tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane

• ChemBase ID: 81281
• Molecular Formular: C11H17BO2S
• Molecular Mass: 224.12748
• Monoisotopic Mass: 224.10423118
• SMILES: B1(c2ccc(s2)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: Cc1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BO2S/c1-8-6-7-9(15-8)12-13-10(2,3)11(4,5)14-12/h6-7H,1-5H3
• InChIKey: LTOLNTYOBPPFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane
• Synonyms: 5-(2-Methylthiophene)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 5-Methylthiophene-2-boronic acid, pinacol ester; 5-Methylthiophene-2-boronic acid pinacol ester; 4,4,5,5-Tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane; 5-(2-甲基噻吩)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 5-甲基噻吩-2-硼酸频哪醇酯

Database IDs

• CAS Number: 476004-80-5
• MDL Number: MFCD05664108
• PubChem SID: 24884082; 162068400
• PubChem CID: 11816940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1147
• LogD (pH = 7.4): 4.1147
• Log P: 4.1147
• Molar Refractivity: 57.0351 cm^3
• Polarizability: 24.424173 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 105 °C; 221 °F
• Density: 0.937; 0.937 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 2

Product Information

• Purity: 95%; 95+%
• Impurities: 4-5% pinacol
• Empirical Formula (Hill Notation): C11H17BO2S

DETAILS

Sigma Aldrich - 655074

Packaging
1, 10 g in glass bottle