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

• ChemBase ID: 92844
• Molecular Formular: C16H19BO3
• Molecular Mass: 270.13126
• Monoisotopic Mass: 270.14272487
• SMILES: B1(c2cc(ccc2)c2ccco2)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C16H19BO3/c1-15(2)16(3,4)20-17(19-15)13-8-5-7-12(11-13)14-9-6-10-18-14/h5-11H,1-4H3
• InChIKey: JPFZIURVDQSAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-(furan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[3-(2-furyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[3-(2-Furyl)phenyl]-4,4,5,5,-tetramethyl-1,3,2-dioxaborolane; 3-(Fur-2-yl)benzeneboronic acid, pinacol ester 97%

Database IDs

• CAS Number: 876316-29-9
• MDL Number: MFCD08435876
• PubChem SID: 162079542
• PubChem CID: 18525789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5332
• LogD (pH = 7.4): 4.5332
• Log P: 4.5332
• Molar Refractivity: 73.2402 cm^3
• Polarizability: 31.847496 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%