2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase ID: 294569
• Molecular Formular: C13H15BF2O4
• Molecular Mass: 284.0636064
• Monoisotopic Mass: 284.1031458
• SMILES: CC1(C)OB(OC1(C)C)c1cc(F)c(C(=O)O)c(F)c1
• Canonical SMILES: OC(=O)c1c(F)cc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BF2O4/c1-12(2)13(3,4)20-14(19-12)7-5-8(15)10(11(17)18)9(16)6-7/h5-6H,1-4H3,(H,17,18)
• InChIKey: OGQFSRYMVQGPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: 2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Database IDs

• CAS Number: 1008119-07-0
• MDL Number: MFCD16996277
• PubChem SID: 180680100
• PubChem CID: 57497314

CALCULATED PROPERTIES

• Acid pKa: 2.0386906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43877006
• LogD (pH = 7.4): 0.023269882
• Log P: 3.6953
• Molar Refractivity: 63.4021 cm^3
• Polarizability: 25.82399 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%