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

• ChemBase ID: 97700
• Molecular Formular: C11H13BFNO4
• Molecular Mass: 253.0346232
• Monoisotopic Mass: 253.09216652
• SMILES: B(c1cc(c(cc1)F)C(=O)N1CCOCC1)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)N1CCOCC1)F)O
• InChI: InChI=1S/C11H13BFNO4/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: DLQOQRNXQBBPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: (5-Borono-2-fluorophenyl)(morpholin-4-yl)methanone; 4-Fluoro-3-(morpholin-4-ylcarbonyl)benzeneboronic acid 98%; 4-Fluoro-3-(4-morpholinylcarbonyl)benzeneboronic acid; 4-氟-3-(4-吗啉基羰基)苯硼酸

Database IDs

• CAS Number: 874219-29-1
• MDL Number: MFCD08235048
• PubChem SID: 162084268
• PubChem CID: 44717532

CALCULATED PROPERTIES

• Acid pKa: 8.658951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58050054
• LogD (pH = 7.4): 0.5576353
• Log P: 0.5808
• Molar Refractivity: 58.7662 cm^3
• Polarizability: 23.48421 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C; 138-140°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%