4,4,5,5-tetramethyl-2-[(E)-2-(thiophen-3-yl)ethenyl]-1,3,2-dioxaborolane

• ChemBase ID: 140475
• Molecular Formular: C12H17BO2S
• Molecular Mass: 236.13818
• Monoisotopic Mass: 236.10423118
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1ccsc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/c1cscc1
• InChI: InChI=1S/C12H17BO2S/c1-11(2)12(3,4)15-13(14-11)7-5-10-6-8-16-9-10/h5-9H,1-4H3/b7-5+
• InChIKey: MIMMTIXICVRKJI-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(E)-2-(thiophen-3-yl)ethenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(E)-2-(thiophen-3-yl)ethenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-[(1E)-2-(3-thienyl)ethenyl]-1,3,2-dioxaborolane; E-2-(Thiophen-3-yl)vinylboronic acid pinacol ester; trans-2-(Thiophen-3-yl)vinylboronic acid pinacol ester; E-2-(THIOPHEN-3-YL)VINYLBORONIC ACID PINACOL ESTER; E-2-(噻吩-3-基)乙烯基硼酸频哪醇酯; 反式-2-(噻吩-3-基)乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 736987-75-0
• MDL Number: MFCD06659956
• PubChem SID: 162234719; 24885551
• PubChem CID: 16218349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3052
• LogD (pH = 7.4): 4.3052
• Log P: 4.3052
• Molar Refractivity: 62.5954 cm^3
• Polarizability: 26.177565 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108 °C/0.2 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.073 g/mL at 25 °C
• Refractive Index: n20/D 1.5376

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90%; 98%
• Empirical Formula (Hill Notation): C12H17BO2S

DETAILS

Sigma Aldrich - 680257

Packaging
1, 5 g in glass bottle