[3-fluoro-5-(morpholine-4-carbonyl)phenyl]boronic acid

• ChemBase ID: 97481
• Molecular Formular: C11H13BFNO4
• Molecular Mass: 253.0346232
• Monoisotopic Mass: 253.09216652
• SMILES: B(c1cc(cc(c1)C(=O)N1CCOCC1)F)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)N1CCOCC1
• InChI: InChI=1S/C11H13BFNO4/c13-10-6-8(5-9(7-10)12(16)17)11(15)14-1-3-18-4-2-14/h5-7,16-17H,1-4H2
• InChIKey: JTGJWGMJQRLWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: 3-Fluoro-5-(morpholin-4-ylcarbonyl)benzeneboronic acid 98%; 3-Fluoro-5-(4-morpholinylcarbonyl)benzeneboronic acid; 3-氟-5-(4-吗啉基羰基)苯硼酸

Database IDs

• CAS Number: 874219-40-6
• MDL Number: MFCD08235057
• PubChem SID: 162084088
• PubChem CID: 44717531

CALCULATED PROPERTIES

• Acid pKa: 8.443451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5803082
• LogD (pH = 7.4): 0.5433773
• Log P: 0.5808
• Molar Refractivity: 58.7662 cm^3
• Polarizability: 23.48361 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C; 145-147°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%