2-[3-(4-methoxyphenyl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 296574
• Molecular Formular: C16H25BO3
• Molecular Mass: 276.1789
• Monoisotopic Mass: 276.18967506
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25BO3/c1-15(2)16(3,4)20-17(19-15)12-6-7-13-8-10-14(18-5)11-9-13/h8-11H,6-7,12H2,1-5H3
• InChIKey: ZJNJYHQBUIHZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-(4-methoxyphenyl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[3-(4-Methoxyphenyl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-(4-Methoxyphenyl)-1-propylboronic acid pinacol ester; 3-(4-甲氧苯基)-1-丙基硼酸频哪酯

Database IDs

• MDL Number: MFCD09953503
• PubChem SID: 180682105
• PubChem CID: 46739066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.396
• LogD (pH = 7.4): 4.396
• Log P: 4.396
• Molar Refractivity: 76.3793 cm^3
• Polarizability: 31.988466 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%