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

• ChemBase ID: 88581
• Molecular Formular: C11H17BO2S
• Molecular Mass: 224.12748
• Monoisotopic Mass: 224.10423118
• SMILES: B1(c2c(ccs2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1ccsc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BO2S/c1-8-6-7-15-9(8)12-13-10(2,3)11(4,5)14-12/h6-7H,1-5H3
• InChIKey: DGJCULPYCMEHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885692-91-1
• MDL Number: MFCD08063137
• PubChem SID: 162075507
• PubChem CID: 45588125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9615
• LogD (pH = 7.4): 3.9615
• Log P: 3.9615
• Molar Refractivity: 57.02 cm^3
• Polarizability: 24.420511 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-62 °C; 57-62°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H17BO2S

DETAILS

Sigma Aldrich - 696544

Packaging
1, 5 g in glass bottle