{3-[2-(formyloxy)-2-methylpropyl]phenyl}boronic acid

• ChemBase ID: 298314
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(c1cccc(c1)CC(C)(C)OC=O)(O)O
• Canonical SMILES: O=COC(Cc1cccc(c1)B(O)O)(C)C
• InChI: InChI=1S/C11H15BO4/c1-11(2,16-8-13)7-9-4-3-5-10(6-9)12(14)15/h3-6,8,14-15H,7H2,1-2H3
• InChIKey: QHPUSOXWUXEAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(formyloxy)-2-methylpropyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[2-(formyloxy)-2-methylpropyl]phenylboronic acid
• Synonyms: 3-(tert-Butoxycarbonyl)phenylboronic acid; tert-Butyl 3-boronobenzoate; 3-(tert-Butoxycarbonyl)benzeneboronic acid; 3-(叔丁氧基羰基)苯硼酸

Database IDs

• CAS Number: 220210-56-0
• MDL Number: MFCD01630855
• PubChem SID: 180683845
• PubChem CID: 73995481

CALCULATED PROPERTIES

• Acid pKa: 8.740317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8749517
• LogD (pH = 7.4): 1.8559067
• Log P: 1.8752
• Molar Refractivity: 55.8924 cm^3
• Polarizability: 23.509491 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-102°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%