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

• ChemBase ID: 98542
• Molecular Formular: C13H17BBrFO3
• Molecular Mass: 330.9856832
• Monoisotopic Mass: 330.04381502
• SMILES: O1B(c2cc(c(cc2F)Br)OC)OC(C1(C)C)(C)C
• Canonical SMILES: COc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Br)F
• InChI: InChI=1S/C13H17BBrFO3/c1-12(2)13(3,4)19-14(18-12)8-6-11(17-5)9(15)7-10(8)16/h6-7H,1-5H3
• InChIKey: SEOPAIHMIABGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Bromo-2-fluoro-5-methoxybenzeneboronic acid, pinacol ester 96%; 2-(4-Bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1150271-71-8
• PubChem SID: 162105141
• PubChem CID: 45933681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.579
• LogD (pH = 7.4): 4.579
• Log P: 4.579
• Molar Refractivity: 70.0155 cm^3
• Polarizability: 29.069963 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%