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

• ChemBase ID: 298883
• Molecular Formular: C13H18BFO3
• Molecular Mass: 252.0896232
• Monoisotopic Mass: 252.13330306
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1)OC)F
• Canonical SMILES: COc1cc(ccc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8H,1-5H3
• InChIKey: WAEWRICTVAIONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-fluoro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-Fluoro-3-methoxyphenylboronic acid pinacol ester; 4-Fluoro-3-methoxybenzeneboronic acid pinacol ester; 4-氟-3-甲氧基苯硼酸频哪酯

Database IDs

• CAS Number: 425378-85-4
• MDL Number: MFCD11227055
• PubChem SID: 180684414
• PubChem CID: 22285305

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: 26.184958 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%