[4-(propoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 32886
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: c1(ccc(cc1)C(=O)OCCC)B(O)O
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,2,7H2,1H3
• InChIKey: XJEONFAJOXSZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(propoxycarbonyl)phenylboronic acid
• Synonyms: 4-Propoxycarbonylphenylboronic acid; Propyl 4-boronobenzoate; 4-(Propoxycarbonyl)benzeneboronic acid 97%

Database IDs

• CAS Number: 91062-38-3
• MDL Number: MFCD06659852
• PubChem SID: 160996193
• PubChem CID: 23005364

CALCULATED PROPERTIES

• Acid pKa: 8.510201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5980783
• LogD (pH = 7.4): 2.5662158
• Log P: 2.5985
• Molar Refractivity: 51.9014 cm^3
• Polarizability: 21.646893 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%