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

• ChemBase ID: 141652
• Molecular Formular: C11H17BO2S
• Molecular Mass: 224.12748
• Monoisotopic Mass: 224.10423118
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cs1)C
• Canonical SMILES: Cc1csc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BO2S/c1-8-6-9(15-7-8)12-13-10(2,3)11(4,5)14-12/h6-7H,1-5H3
• InChIKey: FNRMPXJVCSMVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 635305-48-5
• MDL Number: MFCD11045430
• PubChem SID: 162235886
• PubChem CID: 10443592

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: 24.420742 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-31 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

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

DETAILS

Sigma Aldrich - 696609

Packaging
5 g in glass bottle