[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]boronic acid

• ChemBase ID: 810340
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(O)(O)c1ccc(cc1)C1(OCCO1)C
• Canonical SMILES: OB(c1ccc(cc1)C1(C)OCCO1)O
• InChI: InChI=1S/C10H13BO4/c1-10(14-6-7-15-10)8-2-4-9(5-3-8)11(12)13/h2-5,12-13H,6-7H2,1H3
• InChIKey: KXOXSHQMCAECCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methyl-1,3-dioxolan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-methyl-1,3-dioxolan-2-yl)phenylboronic acid
• Synonyms: 4-(2-METHYL-1,3-DIOXOLAN-2-YL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 162408-70-0

CALCULATED PROPERTIES

• Acid pKa: 8.738679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9987508
• LogD (pH = 7.4): 1.9796355
• Log P: 1.999
• Molar Refractivity: 51.0045 cm^3
• Polarizability: 21.557621 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%