[4-(tert-butylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 74731
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: N(C(C)(C)C)C(=O)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NC(C)(C)C)O
• InChI: InChI=1S/C11H16BNO3/c1-11(2,3)13-10(14)8-4-6-9(7-5-8)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
• InChIKey: JAIIZPWLCVMPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(tert-butylcarbamoyl)phenylboronic acid
• Synonyms: 4-(tert-Butylaminocarbonyl)benzeneboronic acid 97%; 4-(TERT-BUTYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-(tert-Butylaminocarbonyl)phenylboronic acid; N-tert-Butyl 4-boronobenzamide; 4-(tert-Butylcarbamoyl)benzeneboronic acid; 4-(叔丁基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-14-8
• MDL Number: MFCD03788413
• PubChem SID: 162039649
• PubChem CID: 2773312

CALCULATED PROPERTIES

• Acid pKa: 8.597327
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3708549
• LogD (pH = 7.4): 1.3446091
• Log P: 1.3712
• Molar Refractivity: 58.3842 cm^3
• Polarizability: 23.73332 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-246°C; 230-246°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%