[4-(propanoyloxy)phenyl]boronic acid

• ChemBase ID: 296185
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1ccc(cc1)OC(=O)CC)(O)O
• Canonical SMILES: CCC(=O)Oc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H11BO4/c1-2-9(11)14-8-5-3-7(4-6-8)10(12)13/h3-6,12-13H,2H2,1H3
• InChIKey: MOTUHOYUGXTMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propanoyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(propanoyloxy)phenylboronic acid
• Synonyms: 4-Ethoxycarbonylphenylboronic acid; Ethyl 4-boronobenzoate; 4-(Ethoxycarbonyl)benzeneboronic acid; 4-乙氧羰基苯硼酸

Database IDs

• CAS Number: 4334-88-7
• MDL Number: MFCD02179441
• PubChem SID: 180681716
• PubChem CID: 53430855

CALCULATED PROPERTIES

• Acid pKa: 8.790833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7666789
• LogD (pH = 7.4): 1.7496839
• Log P: 1.7669
• Molar Refractivity: 46.3628 cm^3
• Polarizability: 19.817753 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 94%