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

• ChemBase ID: 29866
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: c1c(c(cc(c1)C(=O)O)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H19BO4/c1-9-6-7-10(12(16)17)8-11(9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
• InChIKey: SUZCHODXFJYVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 4-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid

Database IDs

• CAS Number: 515131-35-8
• MDL Number: MFCD09261433
• PubChem SID: 160993173
• PubChem CID: 16086086

CALCULATED PROPERTIES

• Acid pKa: 4.167329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5330381
• LogD (pH = 7.4): 0.7828919
• Log P: 3.8835
• Molar Refractivity: 68.0105 cm^3
• Polarizability: 28.091137 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%