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

• ChemBase ID: 291091
• Molecular Formular: C13H17BF2O3
• Molecular Mass: 270.0800864
• Monoisotopic Mass: 270.12388124
• SMILES: CC1(C)C(C)(C)OB(c2cc(OC)c(F)cc2F)O1
• Canonical SMILES: COc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1F)F
• InChI: InChI=1S/C13H17BF2O3/c1-12(2)13(3,4)19-14(18-12)8-6-11(17-5)10(16)7-9(8)15/h6-7H,1-5H3
• InChIKey: GBIMMFFEHFHRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2,4-difluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2,4-Difluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1150561-57-1
• MDL Number: MFCD12026090
• PubChem SID: 180676622
• PubChem CID: 46739453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9267
• LogD (pH = 7.4): 3.9267
• Log P: 3.9267
• Molar Refractivity: 62.6091 cm^3
• Polarizability: 25.921104 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%