2-(3-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 811304
• Molecular Formular: C13H18BFO3
• Molecular Mass: 252.0896232
• Monoisotopic Mass: 252.13330306
• SMILES: CC1(C)OB(OC1(C)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9/h6-8H,1-5H3
• InChIKey: BCVSHUZDQUHOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3-FLUORO-4-METHOXYPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 754226-34-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7872
• LogD (pH = 7.4): 3.7872
• Log P: 3.7872
• Molar Refractivity: 62.3927 cm^3
• Polarizability: 26.185371 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%