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

• ChemBase ID: 76499
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1cc(ccc1)C(=O)NC(C)(C)C)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)NC(C)(C)C
• InChI: InChI=1S/C11H16BNO3/c1-11(2,3)13-10(14)8-5-4-6-9(7-8)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
• InChIKey: MAFLCTFKZXDGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(tert-butylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(tert-butylcarbamoyl)phenylboronic acid
• Synonyms: 3-(tert-Butylaminocarbonyl)phenylboronic acid; 3-(tert-Butylcarbamoyl)benzeneboronic acid; 3-(TERT-BUTYLAMINOCARBONYL)PHENYLBORONIC ACID; 3-(tert-Butylaminocarbonyl)benzeneboronic acid 97%; 3-(叔丁基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 183158-30-7
• MDL Number: MFCD04115693
• PubChem SID: 162041403
• PubChem CID: 3596342

CALCULATED PROPERTIES

• Acid pKa: 8.6088705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3708638
• LogD (pH = 7.4): 1.3452867
• Log P: 1.3712
• Molar Refractivity: 58.3842 cm^3
• Polarizability: 23.732513 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-126°C; 120-126°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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%