[4-(tert-butylcarbamoyl)-3-chlorophenyl]boronic acid

• ChemBase ID: 90044
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: B(c1cc(c(cc1)C(=O)NC(C)(C)C)Cl)(O)O
• Canonical SMILES: O=C(c1ccc(cc1Cl)B(O)O)NC(C)(C)C
• InChI: InChI=1S/C11H15BClNO3/c1-11(2,3)14-10(15)8-5-4-7(12(16)17)6-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: RFTCLOPBDGFPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butylcarbamoyl)-3-chlorophenyl]boronic acid
• IUPAC Traditional name: 4-(tert-butylcarbamoyl)-3-chlorophenylboronic acid
• Synonyms: 3-Chloro-4-(N-tert-butylcarbamoyl)benzeneboronic acid 98%; 3-CHLORO-4-(N-TERT-BUTYLCARBAMOYL)PHENYLBORONIC ACID; 3-Chloro-4-(N-tert-butylcarbamoyl)phenylboronic acid; N-tert-Butyl 4-borono-2-chlorobenzamide; 3-Chloro-4-(tert-butylcarbamoyl)benzeneboronic acid; 3-氯-4-(叔丁基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850589-46-7
• MDL Number: MFCD07363771
• PubChem SID: 162076899
• PubChem CID: 44119651

CALCULATED PROPERTIES

• Acid pKa: 8.519514
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8887872
• LogD (pH = 7.4): 1.8575765
• Log P: 1.8892
• Molar Refractivity: 63.189 cm^3
• Polarizability: 25.649908 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C; 130-134°C

Safety Information

• Storage Warning: Irritant
• 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: 98%