2-(6-bromo-2-fluoro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 141025
• Molecular Formular: C13H17BBrFO3
• Molecular Mass: 330.9856832
• Monoisotopic Mass: 330.04381502
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(ccc(c1F)OC)Br
• Canonical SMILES: COc1ccc(c(c1F)B1OC(C(O1)(C)C)(C)C)Br
• InChI: InChI=1S/C13H17BBrFO3/c1-12(2)13(3,4)19-14(18-12)10-8(15)6-7-9(17-5)11(10)16/h6-7H,1-5H3
• InChIKey: WJGGNVJNZKPOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-2-fluoro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(6-bromo-2-fluoro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(6-Bromo-2-fluoro-3-methoxyphenyl)-4,4,5,5 -tetramethyl-1,3,2-dioxaborolane; 6-Bromo-2-fluoro-3-methoxyphenylboronic acid pinacol ester; 2-(6-溴-2-氟-3-甲氧基苯基)-1,3,2-二氧杂戊硼烷; 6-溴-2-氟-3-甲氧基苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD08276882
• PubChem SID: 24884922; 162235261
• PubChem CID: 16218205

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: 29.063337 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-64 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H17BBrFO3

DETAILS

Sigma Aldrich - 667560

Packaging
1, 5 g in glass bottle