3-[4-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid

• ChemBase ID: 298420
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1ccc(cc1)CC(C)C(=O)O)(O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C10H13BO4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-5,7,14-15H,6H2,1H3,(H,12,13)
• InChIKey: GTLILDHGLPSBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid
• IUPAC Traditional name: 3-[4-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid
• Synonyms: Isopropyl 4-boronobenzoate; 4-(Isopropoxycarbonyl)benzeneboronic acid; 4-(异丙氧基羰基)苯硼酸

Database IDs

• CAS Number: 342002-82-8
• MDL Number: MFCD02259385
• PubChem SID: 180683951
• PubChem CID: 21186218

CALCULATED PROPERTIES

• Acid pKa: 3.9109662
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6325846
• LogD (pH = 7.4): -1.0629705
• Log P: 2.2294
• Molar Refractivity: 51.0866 cm^3
• Polarizability: 21.424845 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111°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%