(2-fluoroquinolin-3-yl)boronic acid

• ChemBase ID: 93798
• Molecular Formular: C9H7BFNO2
• Molecular Mass: 190.9667832
• Monoisotopic Mass: 191.05538709
• SMILES: n1c(c(cc2ccccc12)B(O)O)F
• Canonical SMILES: OB(c1cc2ccccc2nc1F)O
• InChI: InChI=1S/C9H7BFNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
• InChIKey: SAUJOURLTDSVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoroquinolin-3-yl)boronic acid
• IUPAC Traditional name: 2-fluoroquinolin-3-ylboronic acid
• Synonyms: 3-Borono-2-fluoroquinoline; 2-Fluoroquinoline-3-boronic acid 97%; 2-FLUOROQUINOLINE-3-BORONIC ACID; 2-Fluoroquinoline-3-boronic acid; (2-Fluoroquinolin-3-yl)boronic acid; 2-氟喹啉-3-硼酸

Database IDs

• CAS Number: 745784-10-5
• MDL Number: MFCD05664131
• PubChem SID: 162080464
• PubChem CID: 2783271

CALCULATED PROPERTIES

• Acid pKa: 7.9108562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3242261
• LogD (pH = 7.4): 2.209609
• Log P: 2.3259
• Molar Refractivity: 45.7559 cm^3
• Polarizability: 19.801382 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-94°C; 89-94°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%; 98%