[3-(propanoyloxy)phenyl]boronic acid

• ChemBase ID: 296263
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1cccc(c1)OC(=O)CC)(O)O
• Canonical SMILES: CCC(=O)Oc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H11BO4/c1-2-9(11)14-8-5-3-4-7(6-8)10(12)13/h3-6,12-13H,2H2,1H3
• InChIKey: HFTSZRNVEIDPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propanoyloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(propanoyloxy)phenylboronic acid
• Synonyms: 3-Ethoxycarbonylphenylboronic acid; Ethyl 3-boronobenzoate; 3-(Ethoxycarbonyl)benzeneboronic acid; 3-(2-Carboxyethyl)phenylboronic acid; 3-(3-Boronophenyl)propionic acid; 3-(2-Carboxyethyl)benzeneboronic acid; 3-(乙氧羰基)苯硼酸; 3-(2-羰氧基乙基)苯硼酸

Database IDs

• CAS Number: 4334-87-6; 693803-17-7
• MDL Number: MFCD02179444; MFCD04115649
• PubChem SID: 180681794
• PubChem CID: 53425772

CALCULATED PROPERTIES

• Acid pKa: 8.626971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7665777
• LogD (pH = 7.4): 1.7420149
• Log P: 1.7669
• Molar Refractivity: 46.3628 cm^3
• Polarizability: 19.817997 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139°C; 166-169°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 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: 96%; 97%