4,4,5,5-tetramethyl-2-[3-(oxan-2-yloxy)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 32760
• Molecular Formular: C17H25BO4
• Molecular Mass: 304.189
• Monoisotopic Mass: 304.18458968
• SMILES: c1(cc(ccc1)OC1CCCCO1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)OC1CCCCO1
• InChI: InChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)13-8-7-9-14(12-13)20-15-10-5-6-11-19-15/h7-9,12,15H,5-6,10-11H2,1-4H3
• InChIKey: RIOLVUFARFCCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[3-(oxan-2-yloxy)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[3-(oxan-2-yloxy)phenyl]-1,3,2-dioxaborolane
• Synonyms: 3-(Tetrahydro-2H-pyran-2-yloxy)phenylboronic acid pinacol ester; 3-(2-Tetrahydro-2H-pyran-2-yloxy)benzeneboronic acid, pinacol ester 95%; 3-(2-Tetrahydro-2H-pyranoxy)phenylboronic acid pinacol ester; 3-(2-Tetrahydropyranyloxy)benzeneboronic acid pinacol ester; 3-(2-四氢吡喃氧基)苯硼酸频哪酯

Database IDs

• CAS Number: 850568-69-3
• MDL Number: MFCD06659834
• PubChem SID: 160996067
• PubChem CID: 21865611

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3428
• LogD (pH = 7.4): 4.3428
• Log P: 4.3428
• Molar Refractivity: 80.2098 cm^3
• Polarizability: 33.8435 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C; 44-48°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 98%