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

• ChemBase ID: 53006
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: c1(ccc(cc1)C(=O)OC(C)(C)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h4-7,14-15H,1-3H3
• InChIKey: QMVMDYSTJSUDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(tert-butoxy)carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)phenylboronic acid
• Synonyms: 4-(t-Butoxycarbonyl)phenylboronic acid; tert-Butyl 4-boronobenzoate; 4-(tert-Butoxycarbonyl)benzeneboronic acid; (4-(tert-Butoxycarbonyl)phenyl)boronic acid; 4-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850568-54-6
• MDL Number: MFCD03411946
• PubChem SID: 162057769
• PubChem CID: 2773301

CALCULATED PROPERTIES

• Acid pKa: 8.508998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6207771
• LogD (pH = 7.4): 2.5888293
• Log P: 2.6212
• Molar Refractivity: 56.4344 cm^3
• Polarizability: 23.483725 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-106°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%