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

• ChemBase ID: 142311
• Molecular Formular: C18H19BO2S3
• Molecular Mass: 374.34826
• Monoisotopic Mass: 374.06402325
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)c1ccc(s1)c1cccs1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(s1)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C18H19BO2S3/c1-17(2)18(3,4)21-19(20-17)16-10-9-15(24-16)14-8-7-13(23-14)12-6-5-11-22-12/h5-11H,1-4H3
• InChIKey: FIUQKESHHZFUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{5-[5-(thiophen-2-yl)thiophen-2-yl]thiophen-2-yl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{5-[5-(thiophen-2-yl)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′:5′,2″-terthiophene; 2,2′:5′,2″-Terthiophene-5-boronic acid pinacol ester; 5-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-2,2′:5′,2″-三噻吩; 2,2′:5′,2″-三噻吩-5-硼酸频哪醇酯

Database IDs

• CAS Number: 849062-17-5
• MDL Number: MFCD06798103
• PubChem SID: 162236541; 24883379
• PubChem CID: 16217819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1859
• LogD (pH = 7.4): 5.1859
• Log P: 5.1859
• Molar Refractivity: 95.5992 cm^3
• Polarizability: 41.915264 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109-113 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C18H19BO2S3

DETAILS

Sigma Aldrich - 645141

Packaging
1 g in glass bottle