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

• ChemBase ID: 75170
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B1(c2cocc2)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cocc1
• InChI: InChI=1S/C10H15BO3/c1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8/h5-7H,1-4H3
• InChIKey: KTBLRYUFNBABGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(furan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)furan; Furan-3-boronic acid, pinacol ester; 3-Furanboronic acid pinacol ester; 3-FURANBORONIC ACID PINACOL ESTER; 3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)呋喃; 呋喃-3-硼酸频哪醇酯

Database IDs

• CAS Number: 248924-59-6
• MDL Number: MFCD03453669
• PubChem SID: 162040088; 24880772
• PubChem CID: 2773996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0846
• LogD (pH = 7.4): 3.0846
• Log P: 3.0846
• Molar Refractivity: 48.2265 cm^3
• Polarizability: 20.871399 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65 °C(lit.); 62-65°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%; 98%
• Empirical Formula (Hill Notation): C10H15BO3

DETAILS

Sigma Aldrich - 575054

Packaging
1, 5 g in glass bottle