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

• ChemBase ID: 97964
• Molecular Formular: C11H13BFNO3
• Molecular Mass: 237.0352232
• Monoisotopic Mass: 237.0972519
• SMILES: N1(CCCC1)C(=O)c1c(ccc(c1)B(O)O)F
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)N1CCCC1)F)O
• InChI: InChI=1S/C11H13BFNO3/c13-10-4-3-8(12(16)17)7-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
• InChIKey: AOICJNUBSAKHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874219-31-5
• MDL Number: MFCD08235050
• PubChem SID: 162084441
• PubChem CID: 44717537

CALCULATED PROPERTIES

• Acid pKa: 8.659099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2487006
• LogD (pH = 7.4): 1.225843
• Log P: 1.249
• Molar Refractivity: 57.2327 cm^3
• Polarizability: 22.736158 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C; 152-154°C

Safety Information

• Storage Warning: Irritant/Store under Argon/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%