3-[3-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid

• ChemBase ID: 298239
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1cccc(c1)CC(C)C(=O)O)(O)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C10H13BO4/c1-7(10(12)13)5-8-3-2-4-9(6-8)11(14)15/h2-4,6-7,14-15H,5H2,1H3,(H,12,13)
• InChIKey: OUUBEXZPWXLDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid
• IUPAC Traditional name: 3-[3-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid
• Synonyms: Isopropyl 3-boronobenzoate; 3-(Isopropoxycarbonyl)benzeneboronic acid; 3-(异丙氧基羰基)苯硼酸

Database IDs

• CAS Number: 342002-80-6
• MDL Number: MFCD02093047
• PubChem SID: 180683770
• PubChem CID: 69116338

CALCULATED PROPERTIES

• Acid pKa: 3.9113832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.63298196
• LogD (pH = 7.4): -1.0631677
• Log P: 2.2294
• Molar Refractivity: 51.0866 cm^3
• Polarizability: 21.424877 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• 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: 98%