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

• ChemBase ID: 32576
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: c1(c(cccc1)C1(OCCO1)C)B(O)O
• Canonical SMILES: OB(c1ccccc1C1(C)OCCO1)O
• InChI: InChI=1S/C10H13BO4/c1-10(14-6-7-15-10)8-4-2-3-5-9(8)11(12)13/h2-5,12-13H,6-7H2,1H3
• InChIKey: LQXLVSDIQAVYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methyl-1,3-dioxolan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 2-(2-methyl-1,3-dioxolan-2-yl)phenylboronic acid
• Synonyms: 2-(2-Methyl-1,3-dioxolan-2-yl)benzene boronic acid; 2-(2-Methyl-1,3-dioxolan-2-yl)phenylboronic acid; 2-Boronoacetophenone ethylene acetal; 2-(2-Methyl-1,3-dioxolan-2-yl)phenylboronic acid; 2-(2-Methyl-1,3-dioxolan-2-yl)benzeneboronic acid; 2-(2-Boronobenzene)-2-methyl-1,3-dioxolane; 2-(2-Methyl-1,3-dioxolan-2-yl)benzeneboronic acid 97%; 2-(2-甲基-1,3-二氧戊烷-2-基)苯硼酸

Database IDs

• CAS Number: 243140-14-9
• MDL Number: MFCD04973737
• PubChem SID: 160995883
• PubChem CID: 5146717

CALCULATED PROPERTIES

• Acid pKa: 8.526327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9985937
• LogD (pH = 7.4): 1.9678521
• Log P: 1.999
• Molar Refractivity: 51.0045 cm^3
• Polarizability: 21.558462 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C; 117-120°C; 117-120°CC

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%