[3-(propoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 32758
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: c1(cc(ccc1)C(=O)OCCC)B(O)O
• Canonical SMILES: CCCOC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-2-6-15-10(12)8-4-3-5-9(7-8)11(13)14/h3-5,7,13-14H,2,6H2,1H3
• InChIKey: BSCFVVVAJINDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(propoxycarbonyl)phenylboronic acid
• Synonyms: 3-(Propoxycarbonyl)phenylboronic acid; Propyl 3-boronobenzoate; 3-(Propoxycarbonyl)benzeneboronic acid 97%

Database IDs

• CAS Number: 850568-78-4
• MDL Number: MFCD06659851
• PubChem SID: 160996065
• PubChem CID: 23005363

CALCULATED PROPERTIES

• Acid pKa: 8.573585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5981355
• LogD (pH = 7.4): 2.5704627
• Log P: 2.5985
• Molar Refractivity: 51.9014 cm^3
• Polarizability: 21.645964 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%