{4-chloro-3-[2-(N-ethylformamido)ethyl]phenyl}boronic acid

• ChemBase ID: 298299
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: B(c1ccc(c(c1)CCN(CC)C=O)Cl)(O)O
• Canonical SMILES: CCN(C=O)CCc1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C11H15BClNO3/c1-2-14(8-15)6-5-9-7-10(12(16)17)3-4-11(9)13/h3-4,7-8,16-17H,2,5-6H2,1H3
• InChIKey: CLZFMMLIMLJAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-chloro-3-[2-(N-ethylformamido)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-chloro-3-[2-(N-ethylformamido)ethyl]phenylboronic acid
• Synonyms: 4-Chloro-3-(n-butylaminocarbonyl)phenylboronic acid; N-n-Butyl 5-borono-2-chlorobenzamide; 4-Chloro-3-(n-butylcarbamoyl)benzeneboronic acid; 4-氯-3-(正丁基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871332-94-4
• MDL Number: MFCD07783886
• PubChem SID: 180683830
• PubChem CID: 73995466

CALCULATED PROPERTIES

• Acid pKa: 8.717426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8406382
• LogD (pH = 7.4): 1.8205863
• Log P: 1.8409
• Molar Refractivity: 63.2353 cm^3
• Polarizability: 25.848965 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°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: 98%