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

• ChemBase ID: 153035
• Molecular Formular: C14H17BO2S2
• Molecular Mass: 292.22458
• Monoisotopic Mass: 292.07630218
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)c1cccs1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C14H17BO2S2/c1-13(2)14(3,4)17-15(16-13)12-8-7-11(19-12)10-6-5-9-18-10/h5-9H,1-4H3
• InChIKey: HPOQARMSOPOZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[5-(thiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[5-(thiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene; 2,2′-Bithiophene-5-boronic acid pinacol ester; 2,2'-BITHIOPHENE-5-BORONIC ACID PINACOL ESTER; 2-吡啶硼酸-N-苯二乙醇胺酯; 2,2'-联噻吩-5-硼酸频哪醇酯

Database IDs

• CAS Number: 479719-88-5
• MDL Number: MFCD04039974
• PubChem SID: 162247175; 24880956
• PubChem CID: 3592790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3401
• LogD (pH = 7.4): 4.3401
• Log P: 4.3401
• Molar Refractivity: 73.789 cm^3
• Polarizability: 32.284706 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35.5-38.0 °C (average)
• Refractive Index: n20/D 1.5900(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H17BO2S2

DETAILS

Sigma Aldrich - 578878

Packaging
1, 5 g in glass bottle