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

• ChemBase ID: 291403
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: O=C(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
• Canonical SMILES: OC(=O)c1ccc(cc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-9-8-10(6-7-11(9)12(16)17)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
• InChIKey: OOIMFYJDAOJRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890839-22-2
• MDL Number: MFCD09037836
• PubChem SID: 180676934
• PubChem CID: 53216773

CALCULATED PROPERTIES

• Acid pKa: 3.4589875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8483909
• LogD (pH = 7.4): 0.39264748
• Log P: 3.8835
• Molar Refractivity: 68.0105 cm^3
• Polarizability: 28.092472 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%