3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase ID: 291402
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: O=C(O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1
• Canonical SMILES: Cc1cc(cc(c1)C(=O)O)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-9-6-10(12(16)17)8-11(7-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
• InChIKey: APCJOQSPNRWPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150561-67-3
• MDL Number: MFCD12026101
• PubChem SID: 180676933
• PubChem CID: 46739492

CALCULATED PROPERTIES

• Acid pKa: 3.9657478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3398244
• LogD (pH = 7.4): 0.64403665
• Log P: 3.8835
• Molar Refractivity: 68.0105 cm^3
• Polarizability: 28.090464 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%