(3-{[(tert-butoxy)carbonyl]oxy}phenyl)boronic acid

• ChemBase ID: 74728
• Molecular Formular: C11H15BO5
• Molecular Mass: 238.0448
• Monoisotopic Mass: 238.10125398
• SMILES: O(C(C)(C)C)C(=O)Oc1cccc(c1)B(O)O
• Canonical SMILES: O=C(OC(C)(C)C)Oc1cccc(c1)B(O)O
• InChI: InChI=1S/C11H15BO5/c1-11(2,3)17-10(13)16-9-6-4-5-8(7-9)12(14)15/h4-7,14-15H,1-3H3
• InChIKey: CCJCGIZQPLKYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(tert-butoxy)carbonyl]oxy}phenyl)boronic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)oxy]phenylboronic acid
• Synonyms: 3-(tert-Butoxycarboxy)benzeneboronic acid 97%; 3-(tert-Butoxycarbonyloxy)phenylboronic acid; 3-(tert-Butoxycarboxy)benzeneboronic acid; 3-(TERT-BUTOXYCARBONYLOXY)PHENYLBORONIC ACID; 3-(叔丁氧基羰基氧基)苯硼酸

Database IDs

• CAS Number: 380430-69-3
• MDL Number: MFCD03095133
• PubChem SID: 162039646
• PubChem CID: 2773304

CALCULATED PROPERTIES

• Acid pKa: 8.616425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5974698
• LogD (pH = 7.4): 2.5723207
• Log P: 2.5978
• Molar Refractivity: 57.1651 cm^3
• Polarizability: 24.205595 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C; 104-106°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 97%; 98%