[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 96882
• Molecular Formular: C11H13BFNO3
• Molecular Mass: 237.0352232
• Monoisotopic Mass: 237.0972519
• SMILES: B(c1cc(c(cc1)C(=O)N1CCCC1)F)(O)O
• Canonical SMILES: Fc1cc(ccc1C(=O)N1CCCC1)B(O)O
• InChI: InChI=1S/C11H13BFNO3/c13-10-7-8(12(16)17)3-4-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
• InChIKey: CAXRHKUORHQHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(pyrrolidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-Fluoro-4-(pyrrolidin-1-ylcarbonyl)benzeneboronic acid 98%; 3-Fluoro-4-(1-pyrrolidinylcarbonyl)benzeneboronic acid; 3-氟-4-(1-吡咯烷基羰基)苯硼酸

Database IDs

• CAS Number: 874289-09-5
• MDL Number: MFCD08436024
• PubChem SID: 162083526
• PubChem CID: 44717469

CALCULATED PROPERTIES

• Acid pKa: 8.466035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2485331
• LogD (pH = 7.4): 1.2133974
• Log P: 1.249
• Molar Refractivity: 57.2327 cm^3
• Polarizability: 22.737652 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C; 107-109°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• 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%