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

• ChemBase ID: 64092
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: C(=O)(c1cc(B(O)O)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7,14-15H,1-3H3
• InChIKey: HVJDVHCPCSZDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(tert-butoxy)carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)phenylboronic acid
• Synonyms: tert-Butyl 3-boronobenzoate; 3-(tert-Butoxycarbonyl)benzeneboronic acid 98%; 3-(t-Butoxycarbonyl)phenylboronic acid; 3-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID; 3-tert-Butoxycarbonylphenylboronic acid

Database IDs

• CAS Number: 220210-56-0
• MDL Number: MFCD01630855
• PubChem SID: 162029831
• PubChem CID: 2773299

CALCULATED PROPERTIES

• Acid pKa: 8.573263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6208353
• LogD (pH = 7.4): 2.5931425
• Log P: 2.6212
• Molar Refractivity: 56.4344 cm^3
• Polarizability: 23.482788 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-102°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%