[4-chloro-3-(morpholine-4-carbonyl)phenyl]boronic acid

• ChemBase ID: 287605
• Molecular Formular: C11H13BClNO4
• Molecular Mass: 269.48922
• Monoisotopic Mass: 269.06261598
• SMILES: O=C(c1cc(B(O)O)ccc1Cl)N1CCOCC1
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)N1CCOCC1)Cl)O
• InChI: InChI=1S/C11H13BClNO4/c13-10-2-1-8(12(16)17)7-9(10)11(15)14-3-5-18-6-4-14/h1-2,7,16-17H,3-6H2
• InChIKey: SWIHOHJBUZBINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: (4-Chloro-3-(morpholine-4-carbonyl)phenyl)boronic acid; 4-Chloro-3-(4-morpholinylcarbonyl)phenylboronic acid; 4-Chloro-3-(4-morpholinylcarbonyl)benzeneboronic acid; 4-氯-3-(4-吗啉基羰基)苯硼酸

Database IDs

• CAS Number: 871332-71-7
• MDL Number: MFCD07783863
• PubChem SID: 180673136
• PubChem CID: 44886934

CALCULATED PROPERTIES

• Acid pKa: 8.608787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9589639
• LogD (pH = 7.4): 0.93338174
• Log P: 0.9593
• Molar Refractivity: 63.3546 cm^3
• Polarizability: 25.676456 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-150°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%