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

• ChemBase ID: 88084
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1cc(ccc1)C1(OCCO1)C)(O)O
• Canonical SMILES: OB(c1cccc(c1)C1(C)OCCO1)O
• InChI: InChI=1S/C10H13BO4/c1-10(14-5-6-15-10)8-3-2-4-9(7-8)11(12)13/h2-4,7,12-13H,5-6H2,1H3
• InChIKey: NSDRSKQWUQJUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850568-50-2
• MDL Number: MFCD04973736
• PubChem SID: 162075124
• PubChem CID: 3674880

CALCULATED PROPERTIES

• Acid pKa: 8.697723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9987261
• LogD (pH = 7.4): 1.9777664
• Log P: 1.999
• Molar Refractivity: 51.0045 cm^3
• Polarizability: 21.55772 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 100-104°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 97%; 98%