4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid

• ChemBase ID: 77154
• Molecular Formular: C12H15BO4
• Molecular Mass: 234.0561
• Monoisotopic Mass: 234.10633936
• SMILES: B1(c2ccc(cc2)C(=O)O)OCC(CO1)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H15BO4/c1-12(2)7-16-13(17-8-12)10-5-3-9(4-6-10)11(14)15/h3-6H,7-8H2,1-2H3,(H,14,15)
• InChIKey: IGZPAPRBHZGJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid
• Synonyms: 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid

Database IDs

• CAS Number: 62729-39-9
• MDL Number: MFCD06796327
• PubChem SID: 162042028
• PubChem CID: 44118742

CALCULATED PROPERTIES

• Acid pKa: 3.5760539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6721431
• LogD (pH = 7.4): 0.14804545
• Log P: 3.5937
• Molar Refractivity: 58.48 cm^3
• Polarizability: 24.4919 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%