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

• ChemBase ID: 287606
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: Clc1ccc(B(O)O)cc1C(=O)NC(C)(C)C
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)NC(C)(C)C)Cl)O
• InChI: InChI=1S/C11H15BClNO3/c1-11(2,3)14-10(15)8-6-7(12(16)17)4-5-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: IKECDENKFPRPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(tert-butylcarbamoyl)-4-chlorophenyl]boronic acid
• IUPAC Traditional name: 3-(tert-butylcarbamoyl)-4-chlorophenylboronic acid
• Synonyms: (3-(tert-Butylcarbamoyl)-4-chlorophenyl)boronic acid; 4-Chloro-3-(tert-butylcarbamoyl)phenylboronic acid; N-tert-Butyl 5-borono-2-chlorobenzamide; 4-Chloro-3-(tert-butylcarbamoyl)benzeneboronic acid; 4-氯-3-(叔丁基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871332-72-8
• MDL Number: MFCD07783864
• PubChem SID: 180673137
• PubChem CID: 44886935

CALCULATED PROPERTIES

• Acid pKa: 8.60987
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8888646
• LogD (pH = 7.4): 1.8633444
• Log P: 1.8892
• Molar Refractivity: 63.189 cm^3
• Polarizability: 25.654549 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-256°C

Safety Information

• 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%