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

• ChemBase ID: 71338
• Molecular Formular: C11H17BO2S
• Molecular Mass: 224.12748
• Monoisotopic Mass: 224.10423118
• SMILES: B1(c2c(csc2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1cscc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BO2S/c1-8-6-15-7-9(8)12-13-10(2,3)11(4,5)14-12/h6-7H,1-5H3
• InChIKey: XXSMGZQARORQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(4-methylthiophen-3-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-methylthiophen-3-yl)-1,3,2-dioxaborolane
• Synonyms: 4-Methylthiophene-3-boronic acid pinacol ester; 4,4,5,5-Tetramethyl-2-(4-methyl-3-thienyl)-1,3,2-dioxaborolane; 4,4,5,5-Tetramethyl-2-(4-methylthien-3-yl)-1,3,2-dioxaborolane; 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene; 4-Methyl-3-thiopheneboronic acid pinacol ester; 4-Methylthiophene-3-boronic acid pinacol ester; 4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)噻吩; 4-甲基-3-噻吩硼酸频哪醇酯; 4-甲基噻吩-3-硼酸频哪酯

Database IDs

• CAS Number: 476620-20-9
• MDL Number: MFCD09265133
• PubChem SID: 162036928; 24885528
• PubChem CID: 16218347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.037
• LogD (pH = 7.4): 4.037
• Log P: 4.037
• Molar Refractivity: 57.8601 cm^3
• Polarizability: 24.422604 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-75 °C/0.2-0.3 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.031 g/mL at 25 °C
• Refractive Index: n20/D 1.5039

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C11H17BO2S

DETAILS

Sigma Aldrich - 680001

Packaging
1 g in glass bottle